4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid

C13H12N4O4S — CID 135496624

IUPAC4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESNc1cc(=O)[nH]c(SCC(=O)Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C13H12N4O4S/c14-9-5-10(18)17-13(16-9)22-6-11(19)15-8-3-1-7(2-4-8)12(20)21/h1-5H,6H2,(H,15,19)(H,20,21)(H3,14,16,17,18)
InChIKeyJSTPMWILRCNWCU-UHFFFAOYSA-N
MW320.33 g/mol
LogP0.78
Rot. Bonds5

About 4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid

4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 135496624) has the molecular formula C13H12N4O4S and a molecular weight of 320.33 g/mol. Its IUPAC name is 4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
PubChem CID135496624
Molecular FormulaC13H12N4O4S
Molecular Weight320.33 g/mol
Exact Mass320.06
IUPAC Name4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESNc1cc(=O)[nH]c(SCC(=O)Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C13H12N4O4S/c14-9-5-10(18)17-13(16-9)22-6-11(19)15-8-3-1-7(2-4-8)12(20)21/h1-5H,6H2,(H,15,19)(H,20,21)(H3,14,16,17,18)
InChIKeyJSTPMWILRCNWCU-UHFFFAOYSA-N
XLogP0.78
TPSA138.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(4-methoxyphenyl)benzamide
CID 135449653
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 135498120
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 135413939
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4,5,6-pentabromophenyl)acetamide
CID 135460097
ethyl 4-[[2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 3360464
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 135541146
N-(4-bromophenyl)-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 1376031
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-iodophenyl)acetamide
CID 135990099
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135412196
N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-4-bromobenzohydrazide
CID 135496660
4-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135665626
N-(4-acetylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135496922

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid (CID 135496624) is 4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid is Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is JSTPMWILRCNWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4S/c14-9-5-10(18)17-13(16-9)22-6-11(19)15-8-3-1-7(2-4-8)12(20)21/h1-5H,6H2,(H,15,19)(H,20,21)(H3,14,16,17,18).
What are the key properties of 4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid?
4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 320.33 g/mol, XLogP of 0.78, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 135496624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).