4-(3-methylphenyl)sulfanyl-2-phenylpyrimidine-5-carboxylic acid

C18H14N2O2S — CID 1474605

IUPAC4-(3-methylphenyl)sulfanyl-2-phenylpyrimidine-5-carboxylic acid
SMILESCc1cccc(Sc2nc(-c3ccccc3)ncc2C(=O)O)c1
InChIInChI=1S/C18H14N2O2S/c1-12-6-5-9-14(10-12)23-17-15(18(21)22)11-19-16(20-17)13-7-3-2-4-8-13/h2-11H,1H3,(H,21,22)
InChIKeyXNZKRLFCDSILPP-UHFFFAOYSA-N
MW322.39 g/mol
LogP4.30
Rot. Bonds4

About 4-(3-methylphenyl)sulfanyl-2-phenylpyrimidine-5-carboxylic acid

4-(3-methylphenyl)sulfanyl-2-phenylpyrimidine-5-carboxylic acid (PubChem CID 1474605) has the molecular formula C18H14N2O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is 4-(3-methylphenyl)sulfanyl-2-phenylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylphenyl)sulfanyl-2-phenylpyrimidine-5-carboxylic acid
PubChem CID1474605
Molecular FormulaC18H14N2O2S
Molecular Weight322.39 g/mol
Exact Mass322.08
IUPAC Name4-(3-methylphenyl)sulfanyl-2-phenylpyrimidine-5-carboxylic acid
SMILESCc1cccc(Sc2nc(-c3ccccc3)ncc2C(=O)O)c1
InChIInChI=1S/C18H14N2O2S/c1-12-6-5-9-14(10-12)23-17-15(18(21)22)11-19-16(20-17)13-7-3-2-4-8-13/h2-11H,1H3,(H,21,22)
InChIKeyXNZKRLFCDSILPP-UHFFFAOYSA-N
XLogP4.30
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)sulfanyl-2-phenylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3-methylphenyl)sulfanyl-2-phenylpyrimidine-5-carboxylic acid (CID 1474605) is 4-(3-methylphenyl)sulfanyl-2-phenylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3-methylphenyl)sulfanyl-2-phenylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3-methylphenyl)sulfanyl-2-phenylpyrimidine-5-carboxylic acid is Cc1cccc(Sc2nc(-c3ccccc3)ncc2C(=O)O)c1.
What is the InChIKey of 4-(3-methylphenyl)sulfanyl-2-phenylpyrimidine-5-carboxylic acid?
The InChIKey is XNZKRLFCDSILPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2S/c1-12-6-5-9-14(10-12)23-17-15(18(21)22)11-19-16(20-17)13-7-3-2-4-8-13/h2-11H,1H3,(H,21,22).
What are the key properties of 4-(3-methylphenyl)sulfanyl-2-phenylpyrimidine-5-carboxylic acid?
4-(3-methylphenyl)sulfanyl-2-phenylpyrimidine-5-carboxylic acid has a molecular weight of 322.39 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)sulfanyl-2-phenylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 1474605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).