2,8-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-1H-purin-6-one

C12H14N6O — CID 158000447

IUPAC2,8-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-1H-purin-6-one
SMILESCc1nc2c(nc(C)n2Cc2cnn(C)c2)c(=O)[nH]1
InChIInChI=1S/C12H14N6O/c1-7-14-11-10(12(19)15-7)16-8(2)18(11)6-9-4-13-17(3)5-9/h4-5H,6H2,1-3H3,(H,14,15,19)
InChIKeyBUKHPXLXBAINKR-UHFFFAOYSA-N
MW258.28 g/mol
LogP0.52
Rot. Bonds2

About 2,8-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-1H-purin-6-one

2,8-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-1H-purin-6-one (PubChem CID 158000447) has the molecular formula C12H14N6O and a molecular weight of 258.28 g/mol. Its IUPAC name is 2,8-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-1H-purin-6-one.

Molecular Properties

Compound Name2,8-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-1H-purin-6-one
PubChem CID158000447
Molecular FormulaC12H14N6O
Molecular Weight258.28 g/mol
Exact Mass258.12
IUPAC Name2,8-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-1H-purin-6-one
SMILESCc1nc2c(nc(C)n2Cc2cnn(C)c2)c(=O)[nH]1
InChIInChI=1S/C12H14N6O/c1-7-14-11-10(12(19)15-7)16-8(2)18(11)6-9-4-13-17(3)5-9/h4-5H,6H2,1-3H3,(H,14,15,19)
InChIKeyBUKHPXLXBAINKR-UHFFFAOYSA-N
XLogP0.52
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,8-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-1H-purin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 3251158
1-methyl-3-[(1-methylpyrazol-4-yl)methyl]pyrimidine-2,4-dione
CID 63812539
8-bromo-2-chloro-3-[(1-methylpyrazol-4-yl)methyl]quinazolin-4-one
CID 170744319
3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonic acid;hydrochloride
CID 175312121
6-chloro-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]pyrimidin-4-one
CID 103013456
methyl (2S)-2-[7-(4-chlorophenyl)-2,5-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-b]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 164883236
5-methoxy-3-[(1-methylpyrazol-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321867
5-(chloromethyl)-1,3-dimethyl-6-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-d]pyrazole
CID 79287958
1-methyl-4-[(2-methylimidazol-1-yl)methyl]pyrazole
CID 62403698
2-amino-6-[(1-methylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942507
3-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)propanoic acid
CID 137158185
2-amino-9-hexyl-8-methyl-1H-purin-6-one
CID 135415609

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-1H-purin-6-one?
The IUPAC name of 2,8-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-1H-purin-6-one (CID 158000447) is 2,8-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-1H-purin-6-one.
What is the SMILES notation for 2,8-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-1H-purin-6-one?
The canonical SMILES for 2,8-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-1H-purin-6-one is Cc1nc2c(nc(C)n2Cc2cnn(C)c2)c(=O)[nH]1.
What is the InChIKey of 2,8-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-1H-purin-6-one?
The InChIKey is BUKHPXLXBAINKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O/c1-7-14-11-10(12(19)15-7)16-8(2)18(11)6-9-4-13-17(3)5-9/h4-5H,6H2,1-3H3,(H,14,15,19).
What are the key properties of 2,8-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-1H-purin-6-one?
2,8-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-1H-purin-6-one has a molecular weight of 258.28 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-1H-purin-6-one is sourced from PubChem (CID 158000447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).