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

C19H17ClN2O3 — CID 2853688

IUPACbenzyl 4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccccc2Cl)NC(=O)N1
InChIInChI=1S/C19H17ClN2O3/c1-12-16(18(23)25-11-13-7-3-2-4-8-13)17(22-19(24)21-12)14-9-5-6-10-15(14)20/h2-10,17H,11H2,1H3,(H2,21,22,24)
InChIKeyQSVOILHUKLVGLB-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.71
Rot. Bonds4

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

benzyl 4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2853688) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is benzyl 4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2853688
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Namebenzyl 4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccccc2Cl)NC(=O)N1
InChIInChI=1S/C19H17ClN2O3/c1-12-16(18(23)25-11-13-7-3-2-4-8-13)17(22-19(24)21-12)14-9-5-6-10-15(14)20/h2-10,17H,11H2,1H3,(H2,21,22,24)
InChIKeyQSVOILHUKLVGLB-UHFFFAOYSA-N
XLogP3.71
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of benzyl 4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2853688) is benzyl 4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2Cl)NC(=O)N1.
What is the InChIKey of benzyl 4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is QSVOILHUKLVGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-12-16(18(23)25-11-13-7-3-2-4-8-13)17(22-19(24)21-12)14-9-5-6-10-15(14)20/h2-10,17H,11H2,1H3,(H2,21,22,24).
What are the key properties of benzyl 4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
benzyl 4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 356.81 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2853688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).