3-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

C23H30Cl2N4O — CID 50943497

IUPAC3-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2n(c(=O)c1CCCCN1CCN(c3cccc(Cl)c3Cl)CC1)CCCC2
InChIInChI=1S/C23H30Cl2N4O/c1-17-18(23(30)29-12-5-3-10-21(29)26-17)7-2-4-11-27-13-15-28(16-14-27)20-9-6-8-19(24)22(20)25/h6,8-9H,2-5,7,10-16H2,1H3
InChIKeyKHYOKMTYSIMCIA-UHFFFAOYSA-N
MW449.43 g/mol
LogP4.34
Rot. Bonds6

About 3-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

3-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (PubChem CID 50943497) has the molecular formula C23H30Cl2N4O and a molecular weight of 449.43 g/mol. Its IUPAC name is 3-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
PubChem CID50943497
Molecular FormulaC23H30Cl2N4O
Molecular Weight449.43 g/mol
Exact Mass448.18
IUPAC Name3-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2n(c(=O)c1CCCCN1CCN(c3cccc(Cl)c3Cl)CC1)CCCC2
InChIInChI=1S/C23H30Cl2N4O/c1-17-18(23(30)29-12-5-3-10-21(29)26-17)7-2-4-11-27-13-15-28(16-14-27)20-9-6-8-19(24)22(20)25/h6,8-9H,2-5,7,10-16H2,1H3
InChIKeyKHYOKMTYSIMCIA-UHFFFAOYSA-N
XLogP4.34
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 50943496
3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 50943495
3-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 15057460
1-(2,3-dichlorophenyl)-4-hexylpiperazine
CID 155107965
1-butyl-4-(2,3-dichlorophenyl)piperazine
CID 58358826
2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 71096716
2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione;hydrochloride
CID 16752492
N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]acetamide
CID 59671452
1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-methylquinoxalin-2-one
CID 139617049
3-(2-ethoxyethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 155820063
4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 141080679
2-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethylsulfanyl]benzoic acid
CID 29132378

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (CID 50943497) is 3-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is Cc1nc2n(c(=O)c1CCCCN1CCN(c3cccc(Cl)c3Cl)CC1)CCCC2.
What is the InChIKey of 3-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is KHYOKMTYSIMCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl2N4O/c1-17-18(23(30)29-12-5-3-10-21(29)26-17)7-2-4-11-27-13-15-28(16-14-27)20-9-6-8-19(24)22(20)25/h6,8-9H,2-5,7,10-16H2,1H3.
What are the key properties of 3-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
3-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 449.43 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 50943497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).