4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3-methylbenzamide

C13H14N4O2S — CID 136987448

IUPAC4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1CSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C13H14N4O2S/c1-7-4-8(12(15)19)2-3-9(7)6-20-13-16-10(14)5-11(18)17-13/h2-5H,6H2,1H3,(H2,15,19)(H3,14,16,17,18)
InChIKeyFEPOWDDFFGLSIT-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.05
Rot. Bonds4

About 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3-methylbenzamide

4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3-methylbenzamide (PubChem CID 136987448) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3-methylbenzamide
PubChem CID136987448
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1CSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C13H14N4O2S/c1-7-4-8(12(15)19)2-3-9(7)6-20-13-16-10(14)5-11(18)17-13/h2-5H,6H2,1H3,(H2,15,19)(H3,14,16,17,18)
InChIKeyFEPOWDDFFGLSIT-UHFFFAOYSA-N
XLogP1.05
TPSA114.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethyl-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide
CID 9103925
2-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1H-pyrimidin-4-one
CID 135510807
2-[(4-Amino-6-hydroxypyrimidin-2-yl)sulfanyl]-1-(4-fluoro-3-methylphenyl)ethanone
CID 135516103
6-methyl-2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-1H-pyrimidin-4-one
CID 135403568
2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-4-one
CID 135406278
1-(4-Ethylphenyl)-2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]ethanone
CID 135433170
o-Toluamide, N-(2-thiazolidinylidene)-
CID 149475
2-((4-Hydroxy-6-methylpyrimidin-2-yl)thio)-1-phenylethanone
CID 135412194
1-(3,4-Dimethyl-phenyl)-2-(5-ethyl-4-hydroxy-6-methyl-pyrimidin-2-ylsulfanyl)-ethanone
CID 135442434
1-(3,4-Dimethylphenyl)-2-[(4-hydroxy-6-methyl-2-pyrimidinyl)sulfanyl]ethanone
CID 135449207
2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one
CID 135455098
2-(4,6-Dihydroxy-pyrimidin-2-ylsulfanyl)-1-(3,4-dimethyl-phenyl)-ethanone
CID 785002

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3-methylbenzamide?
The IUPAC name of 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3-methylbenzamide (CID 136987448) is 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3-methylbenzamide.
What is the SMILES notation for 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3-methylbenzamide?
The canonical SMILES for 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3-methylbenzamide is Cc1cc(C(N)=O)ccc1CSc1nc(N)cc(=O)[nH]1.
What is the InChIKey of 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3-methylbenzamide?
The InChIKey is FEPOWDDFFGLSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-7-4-8(12(15)19)2-3-9(7)6-20-13-16-10(14)5-11(18)17-13/h2-5H,6H2,1H3,(H2,15,19)(H3,14,16,17,18).
What are the key properties of 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3-methylbenzamide?
4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3-methylbenzamide has a molecular weight of 290.35 g/mol, XLogP of 1.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3-methylbenzamide is sourced from PubChem (CID 136987448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).