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

C20H15N3O4 — CID 155560744

IUPAC2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1ccc(COc2ccc(-c3ncc(C(=O)O)c(=O)[nH]3)cc2C#N)cc1
InChIInChI=1S/C20H15N3O4/c1-12-2-4-13(5-3-12)11-27-17-7-6-14(8-15(17)9-21)18-22-10-16(20(25)26)19(24)23-18/h2-8,10H,11H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyOMMQRPHBKVCJCN-UHFFFAOYSA-N
MW361.36 g/mol
LogP2.89
Rot. Bonds5

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

2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 155560744) has the molecular formula C20H15N3O4 and a molecular weight of 361.36 g/mol. Its IUPAC name is 2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID155560744
Molecular FormulaC20H15N3O4
Molecular Weight361.36 g/mol
Exact Mass361.11
IUPAC Name2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1ccc(COc2ccc(-c3ncc(C(=O)O)c(=O)[nH]3)cc2C#N)cc1
InChIInChI=1S/C20H15N3O4/c1-12-2-4-13(5-3-12)11-27-17-7-6-14(8-15(17)9-21)18-22-10-16(20(25)26)19(24)23-18/h2-8,10H,11H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyOMMQRPHBKVCJCN-UHFFFAOYSA-N
XLogP2.89
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 155560744) is 2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is Cc1ccc(COc2ccc(-c3ncc(C(=O)O)c(=O)[nH]3)cc2C#N)cc1.
What is the InChIKey of 2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is OMMQRPHBKVCJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4/c1-12-2-4-13(5-3-12)11-27-17-7-6-14(8-15(17)9-21)18-22-10-16(20(25)26)19(24)23-18/h2-8,10H,11H2,1H3,(H,25,26)(H,22,23,24).
What are the key properties of 2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 361.36 g/mol, XLogP of 2.89, 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]-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 155560744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).