4-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methyl]piperazin-2-one

C16H17ClN4O — CID 126788722

IUPAC4-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methyl]piperazin-2-one
SMILESCc1cc(CN2CCNC(=O)C2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H17ClN4O/c1-11-8-14(9-21-7-6-18-15(22)10-21)20-16(19-11)12-2-4-13(17)5-3-12/h2-5,8H,6-7,9-10H2,1H3,(H,18,22)
InChIKeyUSSOHWFOYAPZLE-UHFFFAOYSA-N
MW316.79 g/mol
LogP2.04
Rot. Bonds3

About 4-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methyl]piperazin-2-one

4-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methyl]piperazin-2-one (PubChem CID 126788722) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methyl]piperazin-2-one
PubChem CID126788722
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC Name4-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methyl]piperazin-2-one
SMILESCc1cc(CN2CCNC(=O)C2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H17ClN4O/c1-11-8-14(9-21-7-6-18-15(22)10-21)20-16(19-11)12-2-4-13(17)5-3-12/h2-5,8H,6-7,9-10H2,1H3,(H,18,22)
InChIKeyUSSOHWFOYAPZLE-UHFFFAOYSA-N
XLogP2.04
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methyl]piperazin-2-one?
The IUPAC name of 4-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methyl]piperazin-2-one (CID 126788722) is 4-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methyl]piperazin-2-one?
The canonical SMILES for 4-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methyl]piperazin-2-one is Cc1cc(CN2CCNC(=O)C2)nc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methyl]piperazin-2-one?
The InChIKey is USSOHWFOYAPZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O/c1-11-8-14(9-21-7-6-18-15(22)10-21)20-16(19-11)12-2-4-13(17)5-3-12/h2-5,8H,6-7,9-10H2,1H3,(H,18,22).
What are the key properties of 4-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methyl]piperazin-2-one?
4-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methyl]piperazin-2-one has a molecular weight of 316.79 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methyl]piperazin-2-one is sourced from PubChem (CID 126788722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).