methyl 2-benzyl-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate

C13H12N2O4 — CID 135466449

IUPACmethyl 2-benzyl-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(Cc2ccccc2)[nH]c(=O)c1O
InChIInChI=1S/C13H12N2O4/c1-19-13(18)10-11(16)12(17)15-9(14-10)7-8-5-3-2-4-6-8/h2-6,16H,7H2,1H3,(H,14,15,17)
InChIKeyMGZAUOBOIKCIEW-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.85
Rot. Bonds3

About methyl 2-benzyl-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate

methyl 2-benzyl-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate (PubChem CID 135466449) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is methyl 2-benzyl-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
PubChem CID135466449
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Namemethyl 2-benzyl-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(Cc2ccccc2)[nH]c(=O)c1O
InChIInChI=1S/C13H12N2O4/c1-19-13(18)10-11(16)12(17)15-9(14-10)7-8-5-3-2-4-6-8/h2-6,16H,7H2,1H3,(H,14,15,17)
InChIKeyMGZAUOBOIKCIEW-UHFFFAOYSA-N
XLogP0.85
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.85
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
5-Hydroxy-6-oxo-2-phenyl-3,6-dihydropyrimidine-4-carboxylic acid
CID 135406878
Methyl 5-hydroxy-6-oxo-2-phenyl-3,6-dihydropyrimidine-4-carboxylate
CID 135483599
Pyrimidinol carboxylic acid, 8
CID 135928510
2-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 136086816
Methyl 2-(4-fluorophenyl)-5,6-dihydroxypyrimidine-4-carboxylate
CID 136098690
5-hydroxy-2-[(4-methylphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 168278513
2-[(3,4-difluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 168284775
methyl 5-hydroxy-6-oxo-2-(4-phenylphenyl)-1H-pyrimidine-4-carboxylate
CID 168293092
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
5,6-Dihydroxy-2-(p-tolyl)pyrimidine-4-carboxylic acid
CID 135434386

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-benzyl-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate (CID 135466449) is methyl 2-benzyl-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-benzyl-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-benzyl-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate is COC(=O)c1nc(Cc2ccccc2)[nH]c(=O)c1O.
What is the InChIKey of methyl 2-benzyl-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The InChIKey is MGZAUOBOIKCIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-19-13(18)10-11(16)12(17)15-9(14-10)7-8-5-3-2-4-6-8/h2-6,16H,7H2,1H3,(H,14,15,17).
What are the key properties of methyl 2-benzyl-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
methyl 2-benzyl-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate has a molecular weight of 260.25 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 135466449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).