4-(4-methoxyphenyl)sulfanyl-2-phenylpyrimidine-5-carboxylic acid

C18H14N2O3S — CID 1474612

IUPAC4-(4-methoxyphenyl)sulfanyl-2-phenylpyrimidine-5-carboxylic acid
SMILESCOc1ccc(Sc2nc(-c3ccccc3)ncc2C(=O)O)cc1
InChIInChI=1S/C18H14N2O3S/c1-23-13-7-9-14(10-8-13)24-17-15(18(21)22)11-19-16(20-17)12-5-3-2-4-6-12/h2-11H,1H3,(H,21,22)
InChIKeyGJOZESNWWLBUGI-UHFFFAOYSA-N
MW338.39 g/mol
LogP4.00
Rot. Bonds5

About 4-(4-methoxyphenyl)sulfanyl-2-phenylpyrimidine-5-carboxylic acid

4-(4-methoxyphenyl)sulfanyl-2-phenylpyrimidine-5-carboxylic acid (PubChem CID 1474612) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfanyl-2-phenylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-methoxyphenyl)sulfanyl-2-phenylpyrimidine-5-carboxylic acid
PubChem CID1474612
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name4-(4-methoxyphenyl)sulfanyl-2-phenylpyrimidine-5-carboxylic acid
SMILESCOc1ccc(Sc2nc(-c3ccccc3)ncc2C(=O)O)cc1
InChIInChI=1S/C18H14N2O3S/c1-23-13-7-9-14(10-8-13)24-17-15(18(21)22)11-19-16(20-17)12-5-3-2-4-6-12/h2-11H,1H3,(H,21,22)
InChIKeyGJOZESNWWLBUGI-UHFFFAOYSA-N
XLogP4.00
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfanyl-2-phenylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(4-methoxyphenyl)sulfanyl-2-phenylpyrimidine-5-carboxylic acid (CID 1474612) is 4-(4-methoxyphenyl)sulfanyl-2-phenylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(4-methoxyphenyl)sulfanyl-2-phenylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(4-methoxyphenyl)sulfanyl-2-phenylpyrimidine-5-carboxylic acid is COc1ccc(Sc2nc(-c3ccccc3)ncc2C(=O)O)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)sulfanyl-2-phenylpyrimidine-5-carboxylic acid?
The InChIKey is GJOZESNWWLBUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c1-23-13-7-9-14(10-8-13)24-17-15(18(21)22)11-19-16(20-17)12-5-3-2-4-6-12/h2-11H,1H3,(H,21,22).
What are the key properties of 4-(4-methoxyphenyl)sulfanyl-2-phenylpyrimidine-5-carboxylic acid?
4-(4-methoxyphenyl)sulfanyl-2-phenylpyrimidine-5-carboxylic acid has a molecular weight of 338.39 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)sulfanyl-2-phenylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 1474612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).