2-[2-(3-chlorophenyl)ethyl]-3-methyl-6-piperazin-1-ylpyrimidin-4-one

C17H21ClN4O — CID 45484886

IUPAC2-[2-(3-chlorophenyl)ethyl]-3-methyl-6-piperazin-1-ylpyrimidin-4-one
SMILESCn1c(CCc2cccc(Cl)c2)nc(N2CCNCC2)cc1=O
InChIInChI=1S/C17H21ClN4O/c1-21-15(6-5-13-3-2-4-14(18)11-13)20-16(12-17(21)23)22-9-7-19-8-10-22/h2-4,11-12,19H,5-10H2,1H3
InChIKeyAJDBFLVHURZULN-UHFFFAOYSA-N
MW332.83 g/mol
LogP1.63
Rot. Bonds4

About 2-[2-(3-chlorophenyl)ethyl]-3-methyl-6-piperazin-1-ylpyrimidin-4-one

2-[2-(3-chlorophenyl)ethyl]-3-methyl-6-piperazin-1-ylpyrimidin-4-one (PubChem CID 45484886) has the molecular formula C17H21ClN4O and a molecular weight of 332.83 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)ethyl]-3-methyl-6-piperazin-1-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)ethyl]-3-methyl-6-piperazin-1-ylpyrimidin-4-one
PubChem CID45484886
Molecular FormulaC17H21ClN4O
Molecular Weight332.83 g/mol
Exact Mass332.14
IUPAC Name2-[2-(3-chlorophenyl)ethyl]-3-methyl-6-piperazin-1-ylpyrimidin-4-one
SMILESCn1c(CCc2cccc(Cl)c2)nc(N2CCNCC2)cc1=O
InChIInChI=1S/C17H21ClN4O/c1-21-15(6-5-13-3-2-4-14(18)11-13)20-16(12-17(21)23)22-9-7-19-8-10-22/h2-4,11-12,19H,5-10H2,1H3
InChIKeyAJDBFLVHURZULN-UHFFFAOYSA-N
XLogP1.63
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)ethyl]-3-methyl-6-piperazin-1-ylpyrimidin-4-one?
The IUPAC name of 2-[2-(3-chlorophenyl)ethyl]-3-methyl-6-piperazin-1-ylpyrimidin-4-one (CID 45484886) is 2-[2-(3-chlorophenyl)ethyl]-3-methyl-6-piperazin-1-ylpyrimidin-4-one.
What is the SMILES notation for 2-[2-(3-chlorophenyl)ethyl]-3-methyl-6-piperazin-1-ylpyrimidin-4-one?
The canonical SMILES for 2-[2-(3-chlorophenyl)ethyl]-3-methyl-6-piperazin-1-ylpyrimidin-4-one is Cn1c(CCc2cccc(Cl)c2)nc(N2CCNCC2)cc1=O.
What is the InChIKey of 2-[2-(3-chlorophenyl)ethyl]-3-methyl-6-piperazin-1-ylpyrimidin-4-one?
The InChIKey is AJDBFLVHURZULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-21-15(6-5-13-3-2-4-14(18)11-13)20-16(12-17(21)23)22-9-7-19-8-10-22/h2-4,11-12,19H,5-10H2,1H3.
What are the key properties of 2-[2-(3-chlorophenyl)ethyl]-3-methyl-6-piperazin-1-ylpyrimidin-4-one?
2-[2-(3-chlorophenyl)ethyl]-3-methyl-6-piperazin-1-ylpyrimidin-4-one has a molecular weight of 332.83 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)ethyl]-3-methyl-6-piperazin-1-ylpyrimidin-4-one is sourced from PubChem (CID 45484886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).