2-[4-[(4-chlorophenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid

C19H12ClN3O4 — CID 155553322

IUPAC2-[4-[(4-chlorophenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESN#Cc1cc(-c2ncc(C(=O)O)c(=O)[nH]2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C19H12ClN3O4/c20-14-4-1-11(2-5-14)10-27-16-6-3-12(7-13(16)8-21)17-22-9-15(19(25)26)18(24)23-17/h1-7,9H,10H2,(H,25,26)(H,22,23,24)
InChIKeyWQXZQWMDVGQBFC-UHFFFAOYSA-N
MW381.78 g/mol
LogP3.24
Rot. Bonds5

About 2-[4-[(4-chlorophenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid

2-[4-[(4-chlorophenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 155553322) has the molecular formula C19H12ClN3O4 and a molecular weight of 381.78 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID155553322
Molecular FormulaC19H12ClN3O4
Molecular Weight381.78 g/mol
Exact Mass381.05
IUPAC Name2-[4-[(4-chlorophenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESN#Cc1cc(-c2ncc(C(=O)O)c(=O)[nH]2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C19H12ClN3O4/c20-14-4-1-11(2-5-14)10-27-16-6-3-12(7-13(16)8-21)17-22-9-15(19(25)26)18(24)23-17/h1-7,9H,10H2,(H,25,26)(H,22,23,24)
InChIKeyWQXZQWMDVGQBFC-UHFFFAOYSA-N
XLogP3.24
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.78
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-cyano-4-(3-methylbut-2-enoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 155531751
2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 155548420
2-cyano-5-[(2,4-dichlorophenoxy)methyl]benzoic acid
CID 155153991
2-[4-[(3-bromophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 175112107
5-(4-amino-6-oxo-1H-pyrimidin-2-yl)-2-phenylmethoxybenzonitrile
CID 164614471
ethyl 5-chloro-2-(3-cyano-4-phenylmethoxyphenyl)pyridine-4-carboxylate
CID 46897783
6-oxo-2-(4-pentylphenyl)-1H-pyrimidine-5-carboxylic acid
CID 21393239
2-[4-[(5-chloro-2-cyanophenoxy)methyl]phenyl]acetic acid
CID 105345008
6-oxo-2-(4-propoxyphenyl)-1H-pyrimidine-5-carboxylic acid
CID 82168270
4-[(4-bromo-2-cyanophenoxy)methyl]-2-fluorobenzoic acid
CID 106698497
2-(4-fluoro-3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 107923253
2-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 62021110

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-[(4-chlorophenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 155553322) is 2-[4-[(4-chlorophenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is N#Cc1cc(-c2ncc(C(=O)O)c(=O)[nH]2)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is WQXZQWMDVGQBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O4/c20-14-4-1-11(2-5-14)10-27-16-6-3-12(7-13(16)8-21)17-22-9-15(19(25)26)18(24)23-17/h1-7,9H,10H2,(H,25,26)(H,22,23,24).
What are the key properties of 2-[4-[(4-chlorophenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-[4-[(4-chlorophenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 381.78 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 155553322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).