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

C17H16ClN3O5 — CID 42646324

IUPAC4-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-3-carbonyl)benzonitrile;perchloric acid
SMILESCC1=CC2=NCC(C(=O)c3ccc(C#N)cc3)CN2C=C1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C17H15N3O.ClHO4/c1-12-6-7-20-11-15(10-19-16(20)8-12)17(21)14-4-2-13(9-18)3-5-14;2-1(3,4)5/h2-8,15H,10-11H2,1H3;(H,2,3,4,5)
InChIKeyQTAQMEZAHGDVSL-UHFFFAOYSA-N
MW377.78 g/mol
LogP-1.58
Rot. Bonds2

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

4-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-3-carbonyl)benzonitrile;perchloric acid (PubChem CID 42646324) has the molecular formula C17H16ClN3O5 and a molecular weight of 377.78 g/mol. Its IUPAC name is 4-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-3-carbonyl)benzonitrile;perchloric acid.

Molecular Properties

Compound Name4-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-3-carbonyl)benzonitrile;perchloric acid
PubChem CID42646324
Molecular FormulaC17H16ClN3O5
Molecular Weight377.78 g/mol
Exact Mass377.08
IUPAC Name4-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-3-carbonyl)benzonitrile;perchloric acid
SMILESCC1=CC2=NCC(C(=O)c3ccc(C#N)cc3)CN2C=C1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C17H15N3O.ClHO4/c1-12-6-7-20-11-15(10-19-16(20)8-12)17(21)14-4-2-13(9-18)3-5-14;2-1(3,4)5/h2-8,15H,10-11H2,1H3;(H,2,3,4,5)
InChIKeyQTAQMEZAHGDVSL-UHFFFAOYSA-N
XLogP-1.58
TPSA145.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 5-1.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-3-carbonyl)benzonitrile;perchloric acid?
The IUPAC name of 4-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-3-carbonyl)benzonitrile;perchloric acid (CID 42646324) is 4-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-3-carbonyl)benzonitrile;perchloric acid.
What is the SMILES notation for 4-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-3-carbonyl)benzonitrile;perchloric acid?
The canonical SMILES for 4-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-3-carbonyl)benzonitrile;perchloric acid is CC1=CC2=NCC(C(=O)c3ccc(C#N)cc3)CN2C=C1.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of 4-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-3-carbonyl)benzonitrile;perchloric acid?
The InChIKey is QTAQMEZAHGDVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O.ClHO4/c1-12-6-7-20-11-15(10-19-16(20)8-12)17(21)14-4-2-13(9-18)3-5-14;2-1(3,4)5/h2-8,15H,10-11H2,1H3;(H,2,3,4,5).
What are the key properties of 4-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-3-carbonyl)benzonitrile;perchloric acid?
4-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-3-carbonyl)benzonitrile;perchloric acid has a molecular weight of 377.78 g/mol, XLogP of -1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-3-carbonyl)benzonitrile;perchloric acid is sourced from PubChem (CID 42646324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).