2-[(3-chloro-4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid

C13H11ClN2O4 — CID 100523309

IUPAC2-[(3-chloro-4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCOc1ccc(Cc2ncc(C(=O)O)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C13H11ClN2O4/c1-20-10-3-2-7(4-9(10)14)5-11-15-6-8(13(18)19)12(17)16-11/h2-4,6H,5H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyDVUBQWMSJMXXMH-UHFFFAOYSA-N
MW294.69 g/mol
LogP1.72
Rot. Bonds4

About 2-[(3-chloro-4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid

2-[(3-chloro-4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 100523309) has the molecular formula C13H11ClN2O4 and a molecular weight of 294.69 g/mol. Its IUPAC name is 2-[(3-chloro-4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID100523309
Molecular FormulaC13H11ClN2O4
Molecular Weight294.69 g/mol
Exact Mass294.04
IUPAC Name2-[(3-chloro-4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCOc1ccc(Cc2ncc(C(=O)O)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C13H11ClN2O4/c1-20-10-3-2-7(4-9(10)14)5-11-15-6-8(13(18)19)12(17)16-11/h2-4,6H,5H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyDVUBQWMSJMXXMH-UHFFFAOYSA-N
XLogP1.72
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.69
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methoxy-3-methylphenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 100523269
2-[(4-bromophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 62021303
2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039
2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28889894
4-(1H-imidazol-2-ylmethyl)-2-methoxybenzoic acid
CID 70490835
2-[(4-tert-butylphenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 82168285
6-chloro-2-[(3-chloro-4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid
CID 22025904
2-(methylsulfonylmethyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 62473467
6-oxo-2-(3-phenylpropyl)-1H-pyrimidine-5-carboxylic acid
CID 82168303
2-amino-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide
CID 116850489
2-(naphthalen-1-ylmethyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 99976497
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-ethylquinoline-3-carboxylic acid
CID 22601621

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(3-chloro-4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 100523309) is 2-[(3-chloro-4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(3-chloro-4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(3-chloro-4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is COc1ccc(Cc2ncc(C(=O)O)c(=O)[nH]2)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is DVUBQWMSJMXXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4/c1-20-10-3-2-7(4-9(10)14)5-11-15-6-8(13(18)19)12(17)16-11/h2-4,6H,5H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-[(3-chloro-4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-[(3-chloro-4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 294.69 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 100523309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).