4-[4-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-3-carbonyl)phenyl]benzonitrile;hydrochloride

C23H20ClN3O — CID 42643709

IUPAC4-[4-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-3-carbonyl)phenyl]benzonitrile;hydrochloride
SMILESCC1=CC2=NCC(C(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CN2C=C1.Cl
InChIInChI=1S/C23H19N3O.ClH/c1-16-10-11-26-15-21(14-25-22(26)12-16)23(27)20-8-6-19(7-9-20)18-4-2-17(13-24)3-5-18;/h2-12,21H,14-15H2,1H3;1H
InChIKeyYUJFUEIRBPYIEN-UHFFFAOYSA-N
MW389.89 g/mol
LogP4.63
Rot. Bonds3

About 4-[4-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-3-carbonyl)phenyl]benzonitrile;hydrochloride

4-[4-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-3-carbonyl)phenyl]benzonitrile;hydrochloride (PubChem CID 42643709) has the molecular formula C23H20ClN3O and a molecular weight of 389.89 g/mol. Its IUPAC name is 4-[4-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-3-carbonyl)phenyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[4-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-3-carbonyl)phenyl]benzonitrile;hydrochloride
PubChem CID42643709
Molecular FormulaC23H20ClN3O
Molecular Weight389.89 g/mol
Exact Mass389.13
IUPAC Name4-[4-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-3-carbonyl)phenyl]benzonitrile;hydrochloride
SMILESCC1=CC2=NCC(C(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CN2C=C1.Cl
InChIInChI=1S/C23H19N3O.ClH/c1-16-10-11-26-15-21(14-25-22(26)12-16)23(27)20-8-6-19(7-9-20)18-4-2-17(13-24)3-5-18;/h2-12,21H,14-15H2,1H3;1H
InChIKeyYUJFUEIRBPYIEN-UHFFFAOYSA-N
XLogP4.63
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.89
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-3-carbonyl)phenyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[4-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-3-carbonyl)phenyl]benzonitrile;hydrochloride (CID 42643709) is 4-[4-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-3-carbonyl)phenyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[4-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-3-carbonyl)phenyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[4-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-3-carbonyl)phenyl]benzonitrile;hydrochloride is CC1=CC2=NCC(C(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CN2C=C1.Cl.
What is the InChIKey of 4-[4-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-3-carbonyl)phenyl]benzonitrile;hydrochloride?
The InChIKey is YUJFUEIRBPYIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O.ClH/c1-16-10-11-26-15-21(14-25-22(26)12-16)23(27)20-8-6-19(7-9-20)18-4-2-17(13-24)3-5-18;/h2-12,21H,14-15H2,1H3;1H.
What are the key properties of 4-[4-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-3-carbonyl)phenyl]benzonitrile;hydrochloride?
4-[4-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-3-carbonyl)phenyl]benzonitrile;hydrochloride has a molecular weight of 389.89 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-3-carbonyl)phenyl]benzonitrile;hydrochloride is sourced from PubChem (CID 42643709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).