(4-cyclohexylphenyl)-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid

C22H27ClN2O5 — CID 42646566

IUPAC(4-cyclohexylphenyl)-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid
SMILESCC1=CC2=NCC(C(=O)c3ccc(C4CCCCC4)cc3)CN2C=C1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C22H26N2O.ClHO4/c1-16-11-12-24-15-20(14-23-21(24)13-16)22(25)19-9-7-18(8-10-19)17-5-3-2-4-6-17;2-1(3,4)5/h7-13,17,20H,2-6,14-15H2,1H3;(H,2,3,4,5)
InChIKeyFLYKWIKOZXPOEQ-UHFFFAOYSA-N
MW434.92 g/mol
LogP0.60
Rot. Bonds3

About (4-cyclohexylphenyl)-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid

(4-cyclohexylphenyl)-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid (PubChem CID 42646566) has the molecular formula C22H27ClN2O5 and a molecular weight of 434.92 g/mol. Its IUPAC name is (4-cyclohexylphenyl)-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid.

Molecular Properties

Compound Name(4-cyclohexylphenyl)-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid
PubChem CID42646566
Molecular FormulaC22H27ClN2O5
Molecular Weight434.92 g/mol
Exact Mass434.16
IUPAC Name(4-cyclohexylphenyl)-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid
SMILESCC1=CC2=NCC(C(=O)c3ccc(C4CCCCC4)cc3)CN2C=C1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C22H26N2O.ClHO4/c1-16-11-12-24-15-20(14-23-21(24)13-16)22(25)19-9-7-18(8-10-19)17-5-3-2-4-6-17;2-1(3,4)5/h7-13,17,20H,2-6,14-15H2,1H3;(H,2,3,4,5)
InChIKeyFLYKWIKOZXPOEQ-UHFFFAOYSA-N
XLogP0.60
TPSA122.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4-cyclohexylphenyl)-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid with MolForge

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Related Compounds

(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)-(6-methylnaphthalen-2-yl)methanone;perchloric acid
CID 42643460
(6,8-dimethyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)-(6-methylnaphthalen-2-yl)methanone;perchloric acid
CID 42643462
4-[4-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-3-carbonyl)phenyl]benzonitrile;hydrochloride
CID 42643709
[4-(4-bromophenyl)phenyl]-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid
CID 42643715
(4-fluorophenyl)-(6-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid
CID 42647058
(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)-phenylmethanone;perchloric acid
CID 42646320
(4-chlorophenyl)-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid
CID 42647060
[4-(4-bromophenyl)phenyl]-(6,8-dimethyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid
CID 42643961
3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl-(4-fluorophenyl)methanone;perchloric acid
CID 42646322
4-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-3-carbonyl)benzonitrile;perchloric acid
CID 42646324
(6-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)-(6-methylnaphthalen-2-yl)methanone;perchloric acid
CID 42646820
3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl(phenyl)methanone;perchloric acid
CID 49797617

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylphenyl)-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid?
The IUPAC name of (4-cyclohexylphenyl)-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid (CID 42646566) is (4-cyclohexylphenyl)-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid.
What is the SMILES notation for (4-cyclohexylphenyl)-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid?
The canonical SMILES for (4-cyclohexylphenyl)-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid is CC1=CC2=NCC(C(=O)c3ccc(C4CCCCC4)cc3)CN2C=C1.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of (4-cyclohexylphenyl)-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid?
The InChIKey is FLYKWIKOZXPOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O.ClHO4/c1-16-11-12-24-15-20(14-23-21(24)13-16)22(25)19-9-7-18(8-10-19)17-5-3-2-4-6-17;2-1(3,4)5/h7-13,17,20H,2-6,14-15H2,1H3;(H,2,3,4,5).
What are the key properties of (4-cyclohexylphenyl)-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid?
(4-cyclohexylphenyl)-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid has a molecular weight of 434.92 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylphenyl)-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid is sourced from PubChem (CID 42646566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).