[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methanone

C23H30ClN5O — CID 655569

IUPAC[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methanone
SMILESCc1cc(C)nc(N2CCC(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)CC2)n1
InChIInChI=1S/C23H30ClN5O/c1-16-4-5-20(24)15-21(16)27-10-12-28(13-11-27)22(30)19-6-8-29(9-7-19)23-25-17(2)14-18(3)26-23/h4-5,14-15,19H,6-13H2,1-3H3
InChIKeyXXXCMOWFMBLSBW-UHFFFAOYSA-N
MW427.98 g/mol
LogP3.62
Rot. Bonds3

About [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methanone

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methanone (PubChem CID 655569) has the molecular formula C23H30ClN5O and a molecular weight of 427.98 g/mol. Its IUPAC name is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methanone
PubChem CID655569
Molecular FormulaC23H30ClN5O
Molecular Weight427.98 g/mol
Exact Mass427.21
IUPAC Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methanone
SMILESCc1cc(C)nc(N2CCC(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)CC2)n1
InChIInChI=1S/C23H30ClN5O/c1-16-4-5-20(24)15-21(16)27-10-12-28(13-11-27)22(30)19-6-8-29(9-7-19)23-25-17(2)14-18(3)26-23/h4-5,14-15,19H,6-13H2,1-3H3
InChIKeyXXXCMOWFMBLSBW-UHFFFAOYSA-N
XLogP3.62
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methanone?
The IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methanone (CID 655569) is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methanone?
The canonical SMILES for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methanone is Cc1cc(C)nc(N2CCC(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)CC2)n1.
What is the InChIKey of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methanone?
The InChIKey is XXXCMOWFMBLSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O/c1-16-4-5-20(24)15-21(16)27-10-12-28(13-11-27)22(30)19-6-8-29(9-7-19)23-25-17(2)14-18(3)26-23/h4-5,14-15,19H,6-13H2,1-3H3.
What are the key properties of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methanone?
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methanone has a molecular weight of 427.98 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 655569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).