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

C21H26Cl2N4O — CID 50943495

IUPAC3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2n(c(=O)c1CCN1CCN(c3cccc(Cl)c3Cl)CC1)CCCC2
InChIInChI=1S/C21H26Cl2N4O/c1-15-16(21(28)27-9-3-2-7-19(27)24-15)8-10-25-11-13-26(14-12-25)18-6-4-5-17(22)20(18)23/h4-6H,2-3,7-14H2,1H3
InChIKeyFDUAFRUNLRPDPY-UHFFFAOYSA-N
MW421.37 g/mol
LogP3.56
Rot. Bonds4

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

3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (PubChem CID 50943495) has the molecular formula C21H26Cl2N4O and a molecular weight of 421.37 g/mol. Its IUPAC name is 3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
PubChem CID50943495
Molecular FormulaC21H26Cl2N4O
Molecular Weight421.37 g/mol
Exact Mass420.15
IUPAC Name3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2n(c(=O)c1CCN1CCN(c3cccc(Cl)c3Cl)CC1)CCCC2
InChIInChI=1S/C21H26Cl2N4O/c1-15-16(21(28)27-9-3-2-7-19(27)24-15)8-10-25-11-13-26(14-12-25)18-6-4-5-17(22)20(18)23/h4-6H,2-3,7-14H2,1H3
InChIKeyFDUAFRUNLRPDPY-UHFFFAOYSA-N
XLogP3.56
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 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) is 3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is Cc1nc2n(c(=O)c1CCN1CCN(c3cccc(Cl)c3Cl)CC1)CCCC2.
What is the InChIKey of 3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is FDUAFRUNLRPDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N4O/c1-15-16(21(28)27-9-3-2-7-19(27)24-15)8-10-25-11-13-26(14-12-25)18-6-4-5-17(22)20(18)23/h4-6H,2-3,7-14H2,1H3.
What are the key properties of 3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 421.37 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 50943495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).