2-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

C21H21ClN4O2 — CID 55543571

IUPAC2-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CN3CCN(C(=O)c4cccc(Cl)c4)CC3)cc(=O)n2c1
InChIInChI=1S/C21H21ClN4O2/c1-15-5-6-19-23-18(12-20(27)26(19)13-15)14-24-7-9-25(10-8-24)21(28)16-3-2-4-17(22)11-16/h2-6,11-13H,7-10,14H2,1H3
InChIKeyNDBYCFYJLDROKI-UHFFFAOYSA-N
MW396.88 g/mol
LogP2.61
Rot. Bonds3

About 2-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

2-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 55543571) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 2-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID55543571
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name2-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CN3CCN(C(=O)c4cccc(Cl)c4)CC3)cc(=O)n2c1
InChIInChI=1S/C21H21ClN4O2/c1-15-5-6-19-23-18(12-20(27)26(19)13-15)14-24-7-9-25(10-8-24)21(28)16-3-2-4-17(22)11-16/h2-6,11-13H,7-10,14H2,1H3
InChIKeyNDBYCFYJLDROKI-UHFFFAOYSA-N
XLogP2.61
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 55543571) is 2-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(CN3CCN(C(=O)c4cccc(Cl)c4)CC3)cc(=O)n2c1.
What is the InChIKey of 2-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is NDBYCFYJLDROKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-15-5-6-19-23-18(12-20(27)26(19)13-15)14-24-7-9-25(10-8-24)21(28)16-3-2-4-17(22)11-16/h2-6,11-13H,7-10,14H2,1H3.
What are the key properties of 2-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 396.88 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 55543571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).