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

C12H12N4O3S — CID 136712481

IUPAC2-amino-6-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESNc1cc(=O)[nH]c(SCc2cccc(N)c2C(=O)O)n1
InChIInChI=1S/C12H12N4O3S/c13-7-3-1-2-6(10(7)11(18)19)5-20-12-15-8(14)4-9(17)16-12/h1-4H,5,13H2,(H,18,19)(H3,14,15,16,17)
InChIKeyXPADKJKUQPIGCY-UHFFFAOYSA-N
MW292.32 g/mol
LogP0.92
Rot. Bonds4

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

2-amino-6-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 136712481) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-amino-6-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-amino-6-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID136712481
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name2-amino-6-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESNc1cc(=O)[nH]c(SCc2cccc(N)c2C(=O)O)n1
InChIInChI=1S/C12H12N4O3S/c13-7-3-1-2-6(10(7)11(18)19)5-20-12-15-8(14)4-9(17)16-12/h1-4H,5,13H2,(H,18,19)(H3,14,15,16,17)
InChIKeyXPADKJKUQPIGCY-UHFFFAOYSA-N
XLogP0.92
TPSA135.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one
CID 135412524
4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3-methylbenzamide
CID 136987448
4-amino-2-[(2,4-dimethylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135473640
4-amino-2-[(3-iodophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135476156
2-[4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid
CID 136846961
4-amino-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 135772618
5-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 136941689
4-amino-2-[(3-amino-4-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136999058
2-[(2-aminophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135933599
4-amino-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135463640
4-amino-2-(2-amino-2-phenylethyl)sulfanyl-1H-pyrimidin-6-one
CID 135965777
2-[(3-amino-2-bromophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136729336

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 2-amino-6-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid (CID 136712481) is 2-amino-6-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-amino-6-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-amino-6-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid is Nc1cc(=O)[nH]c(SCc2cccc(N)c2C(=O)O)n1.
What is the InChIKey of 2-amino-6-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is XPADKJKUQPIGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c13-7-3-1-2-6(10(7)11(18)19)5-20-12-15-8(14)4-9(17)16-12/h1-4H,5,13H2,(H,18,19)(H3,14,15,16,17).
What are the key properties of 2-amino-6-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
2-amino-6-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 292.32 g/mol, XLogP of 0.92, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 136712481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).