2-[4-(4-chlorophenyl)piperazin-1-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one

C17H21ClN4O — CID 135491328

IUPAC2-[4-(4-chlorophenyl)piperazin-1-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one
SMILESCCc1c(C)nc(N2CCN(c3ccc(Cl)cc3)CC2)[nH]c1=O
InChIInChI=1S/C17H21ClN4O/c1-3-15-12(2)19-17(20-16(15)23)22-10-8-21(9-11-22)14-6-4-13(18)5-7-14/h4-7H,3,8-11H2,1-2H3,(H,19,20,23)
InChIKeyVNIJAFIUIFNBPP-UHFFFAOYSA-N
MW332.84 g/mol
LogP2.62
Rot. Bonds3

About 2-[4-(4-chlorophenyl)piperazin-1-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one

2-[4-(4-chlorophenyl)piperazin-1-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135491328) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)piperazin-1-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)piperazin-1-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135491328
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name2-[4-(4-chlorophenyl)piperazin-1-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one
SMILESCCc1c(C)nc(N2CCN(c3ccc(Cl)cc3)CC2)[nH]c1=O
InChIInChI=1S/C17H21ClN4O/c1-3-15-12(2)19-17(20-16(15)23)22-10-8-21(9-11-22)14-6-4-13(18)5-7-14/h4-7H,3,8-11H2,1-2H3,(H,19,20,23)
InChIKeyVNIJAFIUIFNBPP-UHFFFAOYSA-N
XLogP2.62
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(4-chlorophenyl)piperazin-1-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one (CID 135491328) is 2-[4-(4-chlorophenyl)piperazin-1-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(4-chlorophenyl)piperazin-1-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(4-chlorophenyl)piperazin-1-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one is CCc1c(C)nc(N2CCN(c3ccc(Cl)cc3)CC2)[nH]c1=O.
What is the InChIKey of 2-[4-(4-chlorophenyl)piperazin-1-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is VNIJAFIUIFNBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-3-15-12(2)19-17(20-16(15)23)22-10-8-21(9-11-22)14-6-4-13(18)5-7-14/h4-7H,3,8-11H2,1-2H3,(H,19,20,23).
What are the key properties of 2-[4-(4-chlorophenyl)piperazin-1-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one?
2-[4-(4-chlorophenyl)piperazin-1-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 332.84 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)piperazin-1-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135491328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).