methyl 6-(4-chlorophenyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C13H13ClN2O3 — CID 101390766

IUPACmethyl 6-(4-chlorophenyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(c2ccc(Cl)cc2)NC(=O)NC1C
InChIInChI=1S/C13H13ClN2O3/c1-7-10(12(17)19-2)11(16-13(18)15-7)8-3-5-9(14)6-4-8/h3-7H,1-2H3,(H2,15,16,18)
InChIKeyCKPYLNKQNCFFSG-UHFFFAOYSA-N
MW280.71 g/mol
LogP1.93
Rot. Bonds2

About methyl 6-(4-chlorophenyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 6-(4-chlorophenyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 101390766) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is methyl 6-(4-chlorophenyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-chlorophenyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID101390766
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Namemethyl 6-(4-chlorophenyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(c2ccc(Cl)cc2)NC(=O)NC1C
InChIInChI=1S/C13H13ClN2O3/c1-7-10(12(17)19-2)11(16-13(18)15-7)8-3-5-9(14)6-4-8/h3-7H,1-2H3,(H2,15,16,18)
InChIKeyCKPYLNKQNCFFSG-UHFFFAOYSA-N
XLogP1.93
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-chlorophenyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-(4-chlorophenyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 101390766) is methyl 6-(4-chlorophenyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-(4-chlorophenyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-(4-chlorophenyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(c2ccc(Cl)cc2)NC(=O)NC1C.
What is the InChIKey of methyl 6-(4-chlorophenyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CKPYLNKQNCFFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-7-10(12(17)19-2)11(16-13(18)15-7)8-3-5-9(14)6-4-8/h3-7H,1-2H3,(H2,15,16,18).
What are the key properties of methyl 6-(4-chlorophenyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 6-(4-chlorophenyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 280.71 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-chlorophenyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 101390766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).