2-benzylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid

C12H10N2O3S — CID 135403625

IUPAC2-benzylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(=O)[nH]c(SCc2ccccc2)n1
InChIInChI=1S/C12H10N2O3S/c15-10-6-9(11(16)17)13-12(14-10)18-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,16,17)(H,13,14,15)
InChIKeyIIANGSQEYFEYLM-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.76
Rot. Bonds4

About 2-benzylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid

2-benzylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 135403625) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-benzylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID135403625
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name2-benzylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(=O)[nH]c(SCc2ccccc2)n1
InChIInChI=1S/C12H10N2O3S/c15-10-6-9(11(16)17)13-12(14-10)18-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,16,17)(H,13,14,15)
InChIKeyIIANGSQEYFEYLM-UHFFFAOYSA-N
XLogP1.76
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one
CID 135412524
2-[(4-bromophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
CID 19643963
2-benzylsulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136684265
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-butan-2-ylacetamide
CID 136615660
2-benzylsulfanyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one
CID 136615618
2-decylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 136871940
(E)-3-[4-[(4-benzyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-N-hydroxyprop-2-enamide
CID 135541993
2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
CID 135450344
methyl 6-oxo-2-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1H-pyrimidine-4-carboxylate
CID 135436062
methyl 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 135561481
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(3-chloro-4-methylphenyl)acetamide
CID 135952655
2-benzylsulfanyl-6-methylpyrimidine-4-carboxylic acid
CID 107555108

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 2-benzylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 135403625) is 2-benzylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-benzylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-benzylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid is O=C(O)c1cc(=O)[nH]c(SCc2ccccc2)n1.
What is the InChIKey of 2-benzylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is IIANGSQEYFEYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S/c15-10-6-9(11(16)17)13-12(14-10)18-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,16,17)(H,13,14,15).
What are the key properties of 2-benzylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid?
2-benzylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 262.29 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135403625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).