4-[3-(4-chlorophenyl)phenyl]-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide

C21H19ClN4O2 — CID 10222289

IUPAC4-[3-(4-chlorophenyl)phenyl]-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide
SMILESCCNC(=O)N1C(=O)NC(C)=C(C#N)C1c1cccc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H19ClN4O2/c1-3-24-20(27)26-19(18(12-23)13(2)25-21(26)28)16-6-4-5-15(11-16)14-7-9-17(22)10-8-14/h4-11,19H,3H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyVWOJUYRMOAXNED-UHFFFAOYSA-N
MW394.86 g/mol
LogP4.60
Rot. Bonds3

About 4-[3-(4-chlorophenyl)phenyl]-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide

4-[3-(4-chlorophenyl)phenyl]-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide (PubChem CID 10222289) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)phenyl]-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)phenyl]-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide
PubChem CID10222289
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Name4-[3-(4-chlorophenyl)phenyl]-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide
SMILESCCNC(=O)N1C(=O)NC(C)=C(C#N)C1c1cccc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H19ClN4O2/c1-3-24-20(27)26-19(18(12-23)13(2)25-21(26)28)16-6-4-5-15(11-16)14-7-9-17(22)10-8-14/h4-11,19H,3H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyVWOJUYRMOAXNED-UHFFFAOYSA-N
XLogP4.60
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)phenyl]-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide?
The IUPAC name of 4-[3-(4-chlorophenyl)phenyl]-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide (CID 10222289) is 4-[3-(4-chlorophenyl)phenyl]-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide.
What is the SMILES notation for 4-[3-(4-chlorophenyl)phenyl]-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide?
The canonical SMILES for 4-[3-(4-chlorophenyl)phenyl]-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide is CCNC(=O)N1C(=O)NC(C)=C(C#N)C1c1cccc(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-[3-(4-chlorophenyl)phenyl]-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide?
The InChIKey is VWOJUYRMOAXNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c1-3-24-20(27)26-19(18(12-23)13(2)25-21(26)28)16-6-4-5-15(11-16)14-7-9-17(22)10-8-14/h4-11,19H,3H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 4-[3-(4-chlorophenyl)phenyl]-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide?
4-[3-(4-chlorophenyl)phenyl]-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide has a molecular weight of 394.86 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)phenyl]-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide is sourced from PubChem (CID 10222289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).