5-benzoyl-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid

C14H12N2O3S — CID 82170457

IUPAC5-benzoyl-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid
SMILESCSCc1ncc(C(=O)c2ccccc2)c(C(=O)O)n1
InChIInChI=1S/C14H12N2O3S/c1-20-8-11-15-7-10(12(16-11)14(18)19)13(17)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,18,19)
InChIKeyVZJRXHXJBUSBBN-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.27
Rot. Bonds5

About 5-benzoyl-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid

5-benzoyl-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid (PubChem CID 82170457) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 5-benzoyl-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-benzoyl-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid
PubChem CID82170457
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name5-benzoyl-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid
SMILESCSCc1ncc(C(=O)c2ccccc2)c(C(=O)O)n1
InChIInChI=1S/C14H12N2O3S/c1-20-8-11-15-7-10(12(16-11)14(18)19)13(17)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,18,19)
InChIKeyVZJRXHXJBUSBBN-UHFFFAOYSA-N
XLogP2.27
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(ethylsulfanylmethyl)-5-(thiophene-2-carbonyl)pyrimidine-4-carboxylic acid
CID 82170538
5-(3,4-dimethylbenzoyl)-2-propylpyrimidine-4-carboxylic acid
CID 82170483
5-benzoyl-2-cyclohexylpyrimidine-4-carboxylic acid
CID 82170447
2-[(2-fluorophenyl)methyl]-5-(2-methylpropanoyl)pyrimidine-4-carboxylic acid
CID 82170437
5-(2,4-dimethylbenzoyl)-2-ethylpyrimidine-4-carboxylic acid
CID 82170476
ethyl 4-methyl-2-(methylsulfanylmethyl)pyrimidine-5-carboxylate
CID 102972473
(5-benzoyl-2,6-dimethyl-3-pyridinyl)-phenylmethanone
CID 827958
4-ethyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 66098245
2-[(2-chlorophenyl)sulfanylmethyl]-4-ethylpyrimidine-5-carboxylic acid
CID 66154290
2-[(2-bromophenyl)methyl]-5-methylpyrimidine-4-carboxylic acid
CID 114244985
(2-methylsulfanylphenyl)-phenylmethanone
CID 14145188
5-benzoyl-6-oxo-1H-pyrimidine-2-carboxylic acid
CID 59803090

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 5-benzoyl-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid (CID 82170457) is 5-benzoyl-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-benzoyl-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-benzoyl-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid is CSCc1ncc(C(=O)c2ccccc2)c(C(=O)O)n1.
What is the InChIKey of 5-benzoyl-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid?
The InChIKey is VZJRXHXJBUSBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-20-8-11-15-7-10(12(16-11)14(18)19)13(17)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 5-benzoyl-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid?
5-benzoyl-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid has a molecular weight of 288.33 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82170457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).