4-[(2-amino-5-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid

C14H12N4O3S — CID 135468024

IUPAC4-[(2-amino-5-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid
SMILESCc1c(Sc2ccc(C(=O)O)cc2)[nH]c2nc(N)[nH]c(=O)c12
InChIInChI=1S/C14H12N4O3S/c1-6-9-10(17-14(15)18-11(9)19)16-12(6)22-8-4-2-7(3-5-8)13(20)21/h2-5H,1H3,(H,20,21)(H4,15,16,17,18,19)
InChIKeyTVJCFKLJHKDDPV-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.99
Rot. Bonds3

About 4-[(2-amino-5-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid

4-[(2-amino-5-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid (PubChem CID 135468024) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is 4-[(2-amino-5-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-amino-5-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid
PubChem CID135468024
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Name4-[(2-amino-5-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid
SMILESCc1c(Sc2ccc(C(=O)O)cc2)[nH]c2nc(N)[nH]c(=O)c12
InChIInChI=1S/C14H12N4O3S/c1-6-9-10(17-14(15)18-11(9)19)16-12(6)22-8-4-2-7(3-5-8)13(20)21/h2-5H,1H3,(H,20,21)(H4,15,16,17,18,19)
InChIKeyTVJCFKLJHKDDPV-UHFFFAOYSA-N
XLogP1.99
TPSA124.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[(2-amino-5-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid with MolForge

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Related Compounds

4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-fluorobenzoic acid
CID 135489122
4-[(2-amino-5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid
CID 177400345
4-aminobenzoic acid;2-amino-6-methyl-3H-pteridin-4-one
CID 157066962
3-[(1S)-1-[[4-[(2-amino-6-methyl-4-oxo-3H-quinazolin-5-yl)sulfanyl]benzoyl]amino]-2-methoxy-2-oxoethyl]benzoic acid
CID 135544350
3-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]-carboxyamino]propanoic acid
CID 44568860
4-[3-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]benzoic acid
CID 3382960
4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzoic acid
CID 62875595
methyl 4-[2-(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate
CID 135405210
4-[1-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoic acid
CID 135710988
2-amino-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;hydrochloride
CID 165438335
4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid
CID 102924507
4-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid
CID 114474921

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-5-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid?
The IUPAC name of 4-[(2-amino-5-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid (CID 135468024) is 4-[(2-amino-5-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 4-[(2-amino-5-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid?
The canonical SMILES for 4-[(2-amino-5-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid is Cc1c(Sc2ccc(C(=O)O)cc2)[nH]c2nc(N)[nH]c(=O)c12.
What is the InChIKey of 4-[(2-amino-5-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid?
The InChIKey is TVJCFKLJHKDDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S/c1-6-9-10(17-14(15)18-11(9)19)16-12(6)22-8-4-2-7(3-5-8)13(20)21/h2-5H,1H3,(H,20,21)(H4,15,16,17,18,19).
What are the key properties of 4-[(2-amino-5-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid?
4-[(2-amino-5-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid has a molecular weight of 316.34 g/mol, XLogP of 1.99, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-5-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 135468024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).