2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid

C21H17N3O4 — CID 155548420

IUPAC2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1ccc(COc2ccc(-c3nc(C)c(C(=O)O)c(=O)[nH]3)cc2C#N)cc1
InChIInChI=1S/C21H17N3O4/c1-12-3-5-14(6-4-12)11-28-17-8-7-15(9-16(17)10-22)19-23-13(2)18(21(26)27)20(25)24-19/h3-9H,11H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeySXZOFWHEMHXJAH-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.20
Rot. Bonds5

About 2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid

2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 155548420) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is 2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID155548420
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1ccc(COc2ccc(-c3nc(C)c(C(=O)O)c(=O)[nH]3)cc2C#N)cc1
InChIInChI=1S/C21H17N3O4/c1-12-3-5-14(6-4-12)11-28-17-8-7-15(9-16(17)10-22)19-23-13(2)18(21(26)27)20(25)24-19/h3-9H,11H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeySXZOFWHEMHXJAH-UHFFFAOYSA-N
XLogP3.20
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 155548420) is 2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid is Cc1ccc(COc2ccc(-c3nc(C)c(C(=O)O)c(=O)[nH]3)cc2C#N)cc1.
What is the InChIKey of 2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is SXZOFWHEMHXJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-12-3-5-14(6-4-12)11-28-17-8-7-15(9-16(17)10-22)19-23-13(2)18(21(26)27)20(25)24-19/h3-9H,11H2,1-2H3,(H,26,27)(H,23,24,25).
What are the key properties of 2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 375.38 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 155548420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).