[4-(3-chlorophenyl)piperazin-1-yl]-(2-methylpyrimidin-5-yl)methanone

C16H17ClN4O — CID 96588883

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-(2-methylpyrimidin-5-yl)methanone
SMILESCc1ncc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cn1
InChIInChI=1S/C16H17ClN4O/c1-12-18-10-13(11-19-12)16(22)21-7-5-20(6-8-21)15-4-2-3-14(17)9-15/h2-4,9-11H,5-8H2,1H3
InChIKeyVECYBRSZJHCZOZ-UHFFFAOYSA-N
MW316.79 g/mol
LogP2.40
Rot. Bonds2

About [4-(3-chlorophenyl)piperazin-1-yl]-(2-methylpyrimidin-5-yl)methanone

[4-(3-chlorophenyl)piperazin-1-yl]-(2-methylpyrimidin-5-yl)methanone (PubChem CID 96588883) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-(2-methylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-(2-methylpyrimidin-5-yl)methanone
PubChem CID96588883
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-(2-methylpyrimidin-5-yl)methanone
SMILESCc1ncc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cn1
InChIInChI=1S/C16H17ClN4O/c1-12-18-10-13(11-19-12)16(22)21-7-5-20(6-8-21)15-4-2-3-14(17)9-15/h2-4,9-11H,5-8H2,1H3
InChIKeyVECYBRSZJHCZOZ-UHFFFAOYSA-N
XLogP2.40
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methylpyrimidin-5-yl)-(4-phenylpiperazin-1-yl)methanone
CID 96588033
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884
[4-(3-chlorophenyl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 788974
[4-(3-chlorophenyl)piperazin-1-yl]-[2-(2-methoxyethylamino)pyrimidin-5-yl]methanone
CID 109251539
[4-(3-chlorophenyl)piperazin-1-yl]-(5-hydroxy-3-pyridinyl)methanone
CID 110854505
[4-(3-chlorophenyl)piperazin-1-yl]-[6-(cyclopentylamino)-3-pyridinyl]methanone
CID 109152186
[4-(3-chlorophenyl)piperazin-1-yl]-(6-methylpyrimidin-4-yl)methanone
CID 110854458
(4-bromophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069932
[4-(3-chlorophenyl)piperazin-1-yl]-(1-ethylpyrazol-4-yl)methanone
CID 35295381
[6-(butan-2-ylamino)-3-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 109151978
[4-(3-chlorophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 1116272
[2-(azepan-1-yl)-4-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 109174449

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-(2-methylpyrimidin-5-yl)methanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-(2-methylpyrimidin-5-yl)methanone (CID 96588883) is [4-(3-chlorophenyl)piperazin-1-yl]-(2-methylpyrimidin-5-yl)methanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-(2-methylpyrimidin-5-yl)methanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-(2-methylpyrimidin-5-yl)methanone is Cc1ncc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cn1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-(2-methylpyrimidin-5-yl)methanone?
The InChIKey is VECYBRSZJHCZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O/c1-12-18-10-13(11-19-12)16(22)21-7-5-20(6-8-21)15-4-2-3-14(17)9-15/h2-4,9-11H,5-8H2,1H3.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-(2-methylpyrimidin-5-yl)methanone?
[4-(3-chlorophenyl)piperazin-1-yl]-(2-methylpyrimidin-5-yl)methanone has a molecular weight of 316.79 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-(2-methylpyrimidin-5-yl)methanone is sourced from PubChem (CID 96588883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).