3-[4-(4-chlorobenzoyl)piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one

C20H17ClN4O3 — CID 46472728

IUPAC3-[4-(4-chlorobenzoyl)piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cnc3ccccn3c2=O)CC1
InChIInChI=1S/C20H17ClN4O3/c21-15-6-4-14(5-7-15)18(26)23-9-11-24(12-10-23)19(27)16-13-22-17-3-1-2-8-25(17)20(16)28/h1-8,13H,9-12H2
InChIKeyIMHPXHWDAQTCPQ-UHFFFAOYSA-N
MW396.83 g/mol
LogP1.95
Rot. Bonds2

About 3-[4-(4-chlorobenzoyl)piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one

3-[4-(4-chlorobenzoyl)piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 46472728) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is 3-[4-(4-chlorobenzoyl)piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[4-(4-chlorobenzoyl)piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID46472728
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Name3-[4-(4-chlorobenzoyl)piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cnc3ccccn3c2=O)CC1
InChIInChI=1S/C20H17ClN4O3/c21-15-6-4-14(5-7-15)18(26)23-9-11-24(12-10-23)19(27)16-13-22-17-3-1-2-8-25(17)20(16)28/h1-8,13H,9-12H2
InChIKeyIMHPXHWDAQTCPQ-UHFFFAOYSA-N
XLogP1.95
TPSA74.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-benzylpiperazine-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one
CID 16620986
3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 46471244
ethyl 4-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)piperazine-1-carboxylate
CID 16614782
3-(4-benzoylpiperidine-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one
CID 42937784
4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid;hydrochloride
CID 56684110
[4-(2-chlorobenzoyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 46550522
N'-(2-chlorobenzoyl)-4-oxopyrido[1,2-a]pyrimidine-3-carbohydrazide
CID 24627032
3-[4-(2-methylphenoxy)piperidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 70743583
imidazo[1,2-a]pyridin-3-yl-[4-(4-methylpiperazine-1-carbonyl)phenyl]methanone
CID 46846990
3-(5-methylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-carbonyl)pyrido[1,2-a]pyrimidin-4-one
CID 72932074
3-[3-(4-propan-2-ylanilino)piperidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 24817289
(4-chlorophenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone
CID 108534125

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorobenzoyl)piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[4-(4-chlorobenzoyl)piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one (CID 46472728) is 3-[4-(4-chlorobenzoyl)piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[4-(4-chlorobenzoyl)piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[4-(4-chlorobenzoyl)piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one is O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cnc3ccccn3c2=O)CC1.
What is the InChIKey of 3-[4-(4-chlorobenzoyl)piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is IMHPXHWDAQTCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c21-15-6-4-14(5-7-15)18(26)23-9-11-24(12-10-23)19(27)16-13-22-17-3-1-2-8-25(17)20(16)28/h1-8,13H,9-12H2.
What are the key properties of 3-[4-(4-chlorobenzoyl)piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
3-[4-(4-chlorobenzoyl)piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 396.83 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorobenzoyl)piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 46472728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).