2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid

C12H8Cl2N2O4 — CID 135566479

IUPAC2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(Cc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1O
InChIInChI=1S/C12H8Cl2N2O4/c13-6-2-1-5(3-7(6)14)4-8-15-9(12(19)20)10(17)11(18)16-8/h1-3,17H,4H2,(H,19,20)(H,15,16,18)
InChIKeyOZDSTVKQUHMIRA-UHFFFAOYSA-N
MW315.11 g/mol
LogP2.07
Rot. Bonds3

About 2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid

2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 135566479) has the molecular formula C12H8Cl2N2O4 and a molecular weight of 315.11 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID135566479
Molecular FormulaC12H8Cl2N2O4
Molecular Weight315.11 g/mol
Exact Mass313.99
IUPAC Name2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(Cc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1O
InChIInChI=1S/C12H8Cl2N2O4/c13-6-2-1-5(3-7(6)14)4-8-15-9(12(19)20)10(17)11(18)16-8/h1-3,17H,4H2,(H,19,20)(H,15,16,18)
InChIKeyOZDSTVKQUHMIRA-UHFFFAOYSA-N
XLogP2.07
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.11
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-Benzyl-5,6-dihydroxy-pyrimidine-4-carboxylic acid
CID 135465481
2-(4-Chlorophenyl)-5,6-dihydroxypyrimidine-4-carboxylic acid
CID 135434387
Pyrimidinol carboxylic acid, 8
CID 135928510
methyl 2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
CID 135928512
2-[(4-Chlorophenyl)methyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid
CID 137314859
2-(3-Chloro-4-methyl-phenyl)-5,6-dihydroxy-pyrimidine-4-carboxylic acid
CID 137314863
methyl 2-[(2,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
CID 168279151
N-[(3,4-dichlorophenyl)methyl]-5-hydroxy-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 168279307
2-[(2,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 168291350
methyl 2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
CID 141295068
2-(2-Chlorophenyl)-5,6-dihydroxypyrimidine-4-carboxylic acid
CID 135434260
2-(3-Chlorophenyl)-5,6-dihydroxypyrimidine-4-carboxylic acid
CID 135434374

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 135566479) is 2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid is O=C(O)c1nc(Cc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1O.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is OZDSTVKQUHMIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2O4/c13-6-2-1-5(3-7(6)14)4-8-15-9(12(19)20)10(17)11(18)16-8/h1-3,17H,4H2,(H,19,20)(H,15,16,18).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 315.11 g/mol, XLogP of 2.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135566479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).