News
  • Aug 2018: Initiation.
  • March 2019: Added search by name function.
  • July 2019: Updated Gateway user interface.
1. Input structure format

If you upload a file with one of these extensions, this value will be set automatically.

2. Auxiliary options

If the input structure is a 2D structure, you can check this box to get a 3D project of the structure:

If hydrogen atoms are missing from the structure, you can check this box to add hydrogen atoms:

3. Upload or paste input structure

Upload a structure file (one compound per submit):

File

OR Paste a structure (if a file has been uploaded we process the uploaded file)

You can download an example input file.
4. Submit

Or view an example results page.

Search by name
Search by InChI
Hint: You can use '?' to specify unknown chirality.
InChI Most common names Image
InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11) 2-Isopropyl-6-methyl-4-pyrimidinol
2-Isopropyl-6-methyl-pyrimidin-4-ol
6-methyl-2-propan-2-yl-1H-pyrimidin-4-one
Pyrimidinol
2-isopropyl-6-methyl-1H-pyrimidin-4-one

Database Records for 2-Isopropyl-6-methyl-4-pyrimidinol

Standard InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)

Primary compound name: 2-Isopropyl-6-methyl-4-pyrimidinol expand_more
GISSMO Entries

GISSMO enables the efficient calculation and refinement of spin system matrices (chemical shift and coupling constants) against experimental 1D-1H NMR spectra of small molecules

Maybridge_Ro3_Fragment_09_F05
CAMP Entries

CAMP is a webserver for computational mapping of MS peaks of a given small molecule to all possible fragments of the compound

AU207101 AU207102 AU207103 AU207104 EA270601 EA270602 EA270603 EA270604 EA270605 EA270606 EA270607 EA270608 EA270609 EA270610 EA270611 EA270612 EA270613 EA270614 SM820301 SM881401 UF419501 UF419502 UF419503 UF419504
BMOD Entries

Biomolecular Modeling Database (BMOD) is designed to archive and provide force field parameters of small molecules for different molecular modeling software packages.

BMOD0000010380 BMOD0000010815 BMOD0000011318 BMOD0000011641 BMOD0000011752 BMOD0000012336 BMOD0000012450 BMOD0000016662 BMOD0000016843 BMOD0000017109 BMOD0000017781 BMOD0000017828 BMOD0000018599 BMOD0000018948 BMOD0000019585 BMOD0000019867 BMOD0000020896 BMOD0000022083 BMOD0000022473 BMOD0000025032 BMOD0000025478 BMOD0000050073 BMOD0000050250 BMOD0000050487 BMOD0000050542 BMOD0000312882