3-butanoyl-4-(3,5-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carbonitrile

C16H15Cl2N3O2 — CID 10154978

IUPAC3-butanoyl-4-(3,5-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carbonitrile
SMILESCCCC(=O)N1C(=O)NC(C)=C(C#N)C1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H15Cl2N3O2/c1-3-4-14(22)21-15(10-5-11(17)7-12(18)6-10)13(8-19)9(2)20-16(21)23/h5-7,15H,3-4H2,1-2H3,(H,20,23)
InChIKeyPZNXVVIBILFGNE-UHFFFAOYSA-N
MW352.22 g/mol
LogP4.18
Rot. Bonds3

About 3-butanoyl-4-(3,5-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carbonitrile

3-butanoyl-4-(3,5-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carbonitrile (PubChem CID 10154978) has the molecular formula C16H15Cl2N3O2 and a molecular weight of 352.22 g/mol. Its IUPAC name is 3-butanoyl-4-(3,5-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-butanoyl-4-(3,5-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carbonitrile
PubChem CID10154978
Molecular FormulaC16H15Cl2N3O2
Molecular Weight352.22 g/mol
Exact Mass351.05
IUPAC Name3-butanoyl-4-(3,5-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carbonitrile
SMILESCCCC(=O)N1C(=O)NC(C)=C(C#N)C1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H15Cl2N3O2/c1-3-4-14(22)21-15(10-5-11(17)7-12(18)6-10)13(8-19)9(2)20-16(21)23/h5-7,15H,3-4H2,1-2H3,(H,20,23)
InChIKeyPZNXVVIBILFGNE-UHFFFAOYSA-N
XLogP4.18
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butanoyl-4-(3,5-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 3-butanoyl-4-(3,5-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carbonitrile (CID 10154978) is 3-butanoyl-4-(3,5-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 3-butanoyl-4-(3,5-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 3-butanoyl-4-(3,5-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carbonitrile is CCCC(=O)N1C(=O)NC(C)=C(C#N)C1c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-butanoyl-4-(3,5-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carbonitrile?
The InChIKey is PZNXVVIBILFGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3O2/c1-3-4-14(22)21-15(10-5-11(17)7-12(18)6-10)13(8-19)9(2)20-16(21)23/h5-7,15H,3-4H2,1-2H3,(H,20,23).
What are the key properties of 3-butanoyl-4-(3,5-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carbonitrile?
3-butanoyl-4-(3,5-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carbonitrile has a molecular weight of 352.22 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoyl-4-(3,5-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 10154978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).