ethyl 3-acetyl-4-(4-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C16H17ClN2O4 — CID 3732121

IUPACethyl 3-acetyl-4-(4-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N(C(C)=O)C1c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O4/c1-4-23-15(21)13-9(2)18-16(22)19(10(3)20)14(13)11-5-7-12(17)8-6-11/h5-8,14H,4H2,1-3H3,(H,18,22)
InChIKeyGEFYLDGSJPDPDR-UHFFFAOYSA-N
MW336.78 g/mol
LogP2.79
Rot. Bonds3

About ethyl 3-acetyl-4-(4-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate

ethyl 3-acetyl-4-(4-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 3732121) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is ethyl 3-acetyl-4-(4-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetyl-4-(4-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID3732121
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Nameethyl 3-acetyl-4-(4-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N(C(C)=O)C1c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O4/c1-4-23-15(21)13-9(2)18-16(22)19(10(3)20)14(13)11-5-7-12(17)8-6-11/h5-8,14H,4H2,1-3H3,(H,18,22)
InChIKeyGEFYLDGSJPDPDR-UHFFFAOYSA-N
XLogP2.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1,4-dihydro-2-hydroxy-6-methyl-4-phenyl-5-pyrimidinecarboxylate
CID 220272
Ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2817097
Ethyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 602918
Ethyl 3-acetyl-6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2768148
4-(2-CL-PH)-6-ME-2-Oxo-1,2,3,4-4H-pyrimidine-5-carboxylic acid ethyl ester
CID 493410
Stk364061
CID 2847047
Ethyl 4-(4-chlorophenyl)-6-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3368615
Pyrimidine-5-carboxylic acid, 1,2,3,4-tetrahydro-1-(2-hydroxyethyl)-6-methyl-2-oxo-4-phenyl-, ethyl ester
CID 614956
Methyl 4-(4-chlorophenyl)-1,6-dimethyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2879448
Ethyl 4-(4-chlorophenyl)-6-[(4-methyl-1-piperidinyl)methyl]-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2972834
cyclohexylmethyl 4-(4-chlorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 57400006
Methyl 4-(2-chlorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2831298

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyl-4-(4-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-acetyl-4-(4-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 3732121) is ethyl 3-acetyl-4-(4-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-acetyl-4-(4-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-acetyl-4-(4-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)N(C(C)=O)C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-acetyl-4-(4-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is GEFYLDGSJPDPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c1-4-23-15(21)13-9(2)18-16(22)19(10(3)20)14(13)11-5-7-12(17)8-6-11/h5-8,14H,4H2,1-3H3,(H,18,22).
What are the key properties of ethyl 3-acetyl-4-(4-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
ethyl 3-acetyl-4-(4-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 336.78 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyl-4-(4-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3732121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).