methyl 2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate

C13H11ClN2O4 — CID 141295068

IUPACmethyl 2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(Cc2ccc(Cl)cc2)[nH]c(=O)c1O
InChIInChI=1S/C13H11ClN2O4/c1-20-13(19)10-11(17)12(18)16-9(15-10)6-7-2-4-8(14)5-3-7/h2-5,17H,6H2,1H3,(H,15,16,18)
InChIKeyPFCDNTKIBPDMGD-UHFFFAOYSA-N
MW294.69 g/mol
LogP1.51
Rot. Bonds3

About methyl 2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate

methyl 2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate (PubChem CID 141295068) has the molecular formula C13H11ClN2O4 and a molecular weight of 294.69 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
PubChem CID141295068
Molecular FormulaC13H11ClN2O4
Molecular Weight294.69 g/mol
Exact Mass294.04
IUPAC Namemethyl 2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(Cc2ccc(Cl)cc2)[nH]c(=O)c1O
InChIInChI=1S/C13H11ClN2O4/c1-20-13(19)10-11(17)12(18)16-9(15-10)6-7-2-4-8(14)5-3-7/h2-5,17H,6H2,1H3,(H,15,16,18)
InChIKeyPFCDNTKIBPDMGD-UHFFFAOYSA-N
XLogP1.51
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.69
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-Benzyl-5,6-dihydroxy-pyrimidine-4-carboxylic acid
CID 135465481
2-(3,4-Dichlorobenzyl)-5,6-Dihydroxypyrimidine-4-Carboxylic Acid
CID 135566479
2-(4-Chlorophenyl)-5,6-dihydroxypyrimidine-4-carboxylic acid
CID 135434387
Methyl 5-hydroxy-6-oxo-2-phenyl-3,6-dihydropyrimidine-4-carboxylate
CID 135483599
Pyrimidinol carboxylic acid, 8
CID 135928510
Methyl 2-benzyl-5,6-dihydroxypyrimidine-4-carboxylate
CID 135466449
methyl 2-[(2,4-difluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
CID 168293156
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
methyl 2-[(2,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
CID 168279151
2-[(2,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 168291350
Methyl 2-(4-chlorophenyl)-5,6-dihydroxy-pyrimidine-4-carboxylate
CID 135435179

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate (CID 141295068) is methyl 2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate is COC(=O)c1nc(Cc2ccc(Cl)cc2)[nH]c(=O)c1O.
What is the InChIKey of methyl 2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The InChIKey is PFCDNTKIBPDMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4/c1-20-13(19)10-11(17)12(18)16-9(15-10)6-7-2-4-8(14)5-3-7/h2-5,17H,6H2,1H3,(H,15,16,18).
What are the key properties of methyl 2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
methyl 2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate has a molecular weight of 294.69 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 141295068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).