ethyl 5-cyano-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate

C15H13Cl2N3O3 — CID 10269523

IUPACethyl 5-cyano-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate
SMILESCCOC(=O)N1C(=O)NC(C)=C(C#N)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C15H13Cl2N3O3/c1-3-23-15(22)20-13(9-5-4-6-11(16)12(9)17)10(7-18)8(2)19-14(20)21/h4-6,13H,3H2,1-2H3,(H,19,21)
InChIKeyKEUHZBFSTMZYES-UHFFFAOYSA-N
MW354.19 g/mol
LogP4.01
Rot. Bonds2

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

ethyl 5-cyano-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate (PubChem CID 10269523) has the molecular formula C15H13Cl2N3O3 and a molecular weight of 354.19 g/mol. Its IUPAC name is ethyl 5-cyano-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate
PubChem CID10269523
Molecular FormulaC15H13Cl2N3O3
Molecular Weight354.19 g/mol
Exact Mass353.03
IUPAC Nameethyl 5-cyano-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate
SMILESCCOC(=O)N1C(=O)NC(C)=C(C#N)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C15H13Cl2N3O3/c1-3-23-15(22)20-13(9-5-4-6-11(16)12(9)17)10(7-18)8(2)19-14(20)21/h4-6,13H,3H2,1-2H3,(H,19,21)
InChIKeyKEUHZBFSTMZYES-UHFFFAOYSA-N
XLogP4.01
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate (CID 10269523) is ethyl 5-cyano-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate is CCOC(=O)N1C(=O)NC(C)=C(C#N)C1c1cccc(Cl)c1Cl.
What is the InChIKey of ethyl 5-cyano-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate?
The InChIKey is KEUHZBFSTMZYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3O3/c1-3-23-15(22)20-13(9-5-4-6-11(16)12(9)17)10(7-18)8(2)19-14(20)21/h4-6,13H,3H2,1-2H3,(H,19,21).
What are the key properties of ethyl 5-cyano-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate?
ethyl 5-cyano-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate has a molecular weight of 354.19 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate is sourced from PubChem (CID 10269523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).