7-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

C21H22Cl2N4O — CID 146082591

IUPAC7-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CN2CCCN(Cc3ccc(Cl)cc3)CC2)nc2ccc(Cl)cn12
InChIInChI=1S/C21H22Cl2N4O/c22-17-4-2-16(3-5-17)13-25-8-1-9-26(11-10-25)15-19-12-21(28)27-14-18(23)6-7-20(27)24-19/h2-7,12,14H,1,8-11,13,15H2
InChIKeyQGHJGQIDFSOTDD-UHFFFAOYSA-N
MW417.34 g/mol
LogP3.71
Rot. Bonds4

About 7-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

7-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 146082591) has the molecular formula C21H22Cl2N4O and a molecular weight of 417.34 g/mol. Its IUPAC name is 7-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID146082591
Molecular FormulaC21H22Cl2N4O
Molecular Weight417.34 g/mol
Exact Mass416.12
IUPAC Name7-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CN2CCCN(Cc3ccc(Cl)cc3)CC2)nc2ccc(Cl)cn12
InChIInChI=1S/C21H22Cl2N4O/c22-17-4-2-16(3-5-17)13-25-8-1-9-26(11-10-25)15-19-12-21(28)27-14-18(23)6-7-20(27)24-19/h2-7,12,14H,1,8-11,13,15H2
InChIKeyQGHJGQIDFSOTDD-UHFFFAOYSA-N
XLogP3.71
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

2-[(4-aminopiperidin-1-yl)methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one;hydrochloride
CID 119907105
7-chloro-2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 106672517
7-chloro-2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60672390
7-chloro-2-[[4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-methylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 55627437
7-chloro-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 18136686
7-chloro-2-[[4-(2-oxopyrrolidin-1-yl)azepan-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 128712245
7-chloro-2-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 55544325
7-chloro-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 86774691
7-chloro-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 46827842
2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 62063255
2-(bromomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 81223581
2-(aminomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 115026649

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 146082591) is 7-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CN2CCCN(Cc3ccc(Cl)cc3)CC2)nc2ccc(Cl)cn12.
What is the InChIKey of 7-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is QGHJGQIDFSOTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O/c22-17-4-2-16(3-5-17)13-25-8-1-9-26(11-10-25)15-19-12-21(28)27-14-18(23)6-7-20(27)24-19/h2-7,12,14H,1,8-11,13,15H2.
What are the key properties of 7-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
7-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 417.34 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 146082591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).