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

C22H20BrClN2O5 — CID 42643715

IUPAC[4-(4-bromophenyl)phenyl]-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid
SMILESCC1=CC2=NCC(C(=O)c3ccc(-c4ccc(Br)cc4)cc3)CN2C=C1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C22H19BrN2O.ClHO4/c1-15-10-11-25-14-19(13-24-21(25)12-15)22(26)18-4-2-16(3-5-18)17-6-8-20(23)9-7-17;2-1(3,4)5/h2-12,19H,13-14H2,1H3;(H,2,3,4,5)
InChIKeyGIGYMMXJSARELS-UHFFFAOYSA-N
MW507.77 g/mol
LogP0.98
Rot. Bonds3

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

[4-(4-bromophenyl)phenyl]-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid (PubChem CID 42643715) has the molecular formula C22H20BrClN2O5 and a molecular weight of 507.77 g/mol. Its IUPAC name is [4-(4-bromophenyl)phenyl]-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid.

Molecular Properties

Compound Name[4-(4-bromophenyl)phenyl]-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid
PubChem CID42643715
Molecular FormulaC22H20BrClN2O5
Molecular Weight507.77 g/mol
Exact Mass506.02
IUPAC Name[4-(4-bromophenyl)phenyl]-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid
SMILESCC1=CC2=NCC(C(=O)c3ccc(-c4ccc(Br)cc4)cc3)CN2C=C1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C22H19BrN2O.ClHO4/c1-15-10-11-25-14-19(13-24-21(25)12-15)22(26)18-4-2-16(3-5-18)17-6-8-20(23)9-7-17;2-1(3,4)5/h2-12,19H,13-14H2,1H3;(H,2,3,4,5)
InChIKeyGIGYMMXJSARELS-UHFFFAOYSA-N
XLogP0.98
TPSA122.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.77
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)phenyl]-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid?
The IUPAC name of [4-(4-bromophenyl)phenyl]-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid (CID 42643715) is [4-(4-bromophenyl)phenyl]-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid.
What is the SMILES notation for [4-(4-bromophenyl)phenyl]-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid?
The canonical SMILES for [4-(4-bromophenyl)phenyl]-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid is CC1=CC2=NCC(C(=O)c3ccc(-c4ccc(Br)cc4)cc3)CN2C=C1.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of [4-(4-bromophenyl)phenyl]-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid?
The InChIKey is GIGYMMXJSARELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O.ClHO4/c1-15-10-11-25-14-19(13-24-21(25)12-15)22(26)18-4-2-16(3-5-18)17-6-8-20(23)9-7-17;2-1(3,4)5/h2-12,19H,13-14H2,1H3;(H,2,3,4,5).
What are the key properties of [4-(4-bromophenyl)phenyl]-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid?
[4-(4-bromophenyl)phenyl]-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid has a molecular weight of 507.77 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)phenyl]-(8-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid is sourced from PubChem (CID 42643715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).