[4-(4-bromophenyl)phenyl]-(6,8-dimethyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid

C23H22BrClN2O5 — CID 42643961

IUPAC[4-(4-bromophenyl)phenyl]-(6,8-dimethyl-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(C)=C1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C23H21BrN2O.ClHO4/c1-15-11-16(2)26-14-20(13-25-22(26)12-15)23(27)19-5-3-17(4-6-19)18-7-9-21(24)10-8-18;2-1(3,4)5/h3-12,20H,13-14H2,1-2H3;(H,2,3,4,5)
InChIKeyFXHXYRVOHFNZCE-UHFFFAOYSA-N
MW521.80 g/mol
LogP1.37
Rot. Bonds3

About [4-(4-bromophenyl)phenyl]-(6,8-dimethyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid

[4-(4-bromophenyl)phenyl]-(6,8-dimethyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid (PubChem CID 42643961) has the molecular formula C23H22BrClN2O5 and a molecular weight of 521.80 g/mol. Its IUPAC name is [4-(4-bromophenyl)phenyl]-(6,8-dimethyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid.

Molecular Properties

Compound Name[4-(4-bromophenyl)phenyl]-(6,8-dimethyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid
PubChem CID42643961
Molecular FormulaC23H22BrClN2O5
Molecular Weight521.80 g/mol
Exact Mass520.04
IUPAC Name[4-(4-bromophenyl)phenyl]-(6,8-dimethyl-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(C)=C1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C23H21BrN2O.ClHO4/c1-15-11-16(2)26-14-20(13-25-22(26)12-15)23(27)19-5-3-17(4-6-19)18-7-9-21(24)10-8-18;2-1(3,4)5/h3-12,20H,13-14H2,1-2H3;(H,2,3,4,5)
InChIKeyFXHXYRVOHFNZCE-UHFFFAOYSA-N
XLogP1.37
TPSA122.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.80
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)phenyl]-(6,8-dimethyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid?
The IUPAC name of [4-(4-bromophenyl)phenyl]-(6,8-dimethyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid (CID 42643961) is [4-(4-bromophenyl)phenyl]-(6,8-dimethyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid.
What is the SMILES notation for [4-(4-bromophenyl)phenyl]-(6,8-dimethyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid?
The canonical SMILES for [4-(4-bromophenyl)phenyl]-(6,8-dimethyl-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(C)=C1.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of [4-(4-bromophenyl)phenyl]-(6,8-dimethyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid?
The InChIKey is FXHXYRVOHFNZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O.ClHO4/c1-15-11-16(2)26-14-20(13-25-22(26)12-15)23(27)19-5-3-17(4-6-19)18-7-9-21(24)10-8-18;2-1(3,4)5/h3-12,20H,13-14H2,1-2H3;(H,2,3,4,5).
What are the key properties of [4-(4-bromophenyl)phenyl]-(6,8-dimethyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid?
[4-(4-bromophenyl)phenyl]-(6,8-dimethyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid has a molecular weight of 521.80 g/mol, XLogP of 1.37, 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]-(6,8-dimethyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl)methanone;perchloric acid is sourced from PubChem (CID 42643961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).