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

C15H14ClN3O3 — CID 90882321

IUPACethyl 4-(3-chlorophenyl)-5-cyano-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxylate
SMILESCCOC(=O)N1C(=O)N=C(C)C(C#N)C1c1cccc(Cl)c1
InChIInChI=1S/C15H14ClN3O3/c1-3-22-15(21)19-13(10-5-4-6-11(16)7-10)12(8-17)9(2)18-14(19)20/h4-7,12-13H,3H2,1-2H3
InChIKeyKGGSXLOXZNMHEW-UHFFFAOYSA-N
MW319.75 g/mol
LogP3.57
Rot. Bonds2

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

ethyl 4-(3-chlorophenyl)-5-cyano-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxylate (PubChem CID 90882321) has the molecular formula C15H14ClN3O3 and a molecular weight of 319.75 g/mol. Its IUPAC name is ethyl 4-(3-chlorophenyl)-5-cyano-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chlorophenyl)-5-cyano-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxylate
PubChem CID90882321
Molecular FormulaC15H14ClN3O3
Molecular Weight319.75 g/mol
Exact Mass319.07
IUPAC Nameethyl 4-(3-chlorophenyl)-5-cyano-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxylate
SMILESCCOC(=O)N1C(=O)N=C(C)C(C#N)C1c1cccc(Cl)c1
InChIInChI=1S/C15H14ClN3O3/c1-3-22-15(21)19-13(10-5-4-6-11(16)7-10)12(8-17)9(2)18-14(19)20/h4-7,12-13H,3H2,1-2H3
InChIKeyKGGSXLOXZNMHEW-UHFFFAOYSA-N
XLogP3.57
TPSA82.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-cyano-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidine-3-carboxylate
CID 90815769
5-cyano-N-ethyl-4-[3-(ethylcarbamoyl)phenyl]-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide
CID 90714043
4-(3-bromo-4-fluorophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide
CID 90833136
5-cyano-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxylic acid
CID 91297046
5-cyano-4-(3,5-difluorophenyl)-N-ethyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide
CID 91590024
ethyl (4S)-4-(3-chlorophenyl)-5-cyano-2-methyl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate
CID 7736585
ethyl 6-(3-chlorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91049028
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
diethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 71739309
ethyl (1R,2R,3S)-2-(3-chlorophenyl)-3-methylcyclopropane-1-carboxylate
CID 170693953
ethyl 5-(3-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828019
(4R)-2-amino-4-(3-chlorophenyl)-3-cyano-6-sulfanyl-3,4-dihydropyridine-5-carboxamide
CID 7358664

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chlorophenyl)-5-cyano-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxylate?
The IUPAC name of ethyl 4-(3-chlorophenyl)-5-cyano-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxylate (CID 90882321) is ethyl 4-(3-chlorophenyl)-5-cyano-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-chlorophenyl)-5-cyano-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxylate?
The canonical SMILES for ethyl 4-(3-chlorophenyl)-5-cyano-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxylate is CCOC(=O)N1C(=O)N=C(C)C(C#N)C1c1cccc(Cl)c1.
What is the InChIKey of ethyl 4-(3-chlorophenyl)-5-cyano-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxylate?
The InChIKey is KGGSXLOXZNMHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3/c1-3-22-15(21)19-13(10-5-4-6-11(16)7-10)12(8-17)9(2)18-14(19)20/h4-7,12-13H,3H2,1-2H3.
What are the key properties of ethyl 4-(3-chlorophenyl)-5-cyano-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxylate?
ethyl 4-(3-chlorophenyl)-5-cyano-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxylate has a molecular weight of 319.75 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chlorophenyl)-5-cyano-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxylate is sourced from PubChem (CID 90882321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).