[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]methanone

C22H28ClN5O — CID 53102024

IUPAC[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]methanone
SMILESCc1ccnc(N2CCCC(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)C2)n1
InChIInChI=1S/C22H28ClN5O/c1-16-5-6-19(23)14-20(16)26-10-12-27(13-11-26)21(29)18-4-3-9-28(15-18)22-24-8-7-17(2)25-22/h5-8,14,18H,3-4,9-13,15H2,1-2H3
InChIKeyXCJMDPJXGYJVCS-UHFFFAOYSA-N
MW413.95 g/mol
LogP3.31
Rot. Bonds3

About [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]methanone

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]methanone (PubChem CID 53102024) has the molecular formula C22H28ClN5O and a molecular weight of 413.95 g/mol. Its IUPAC name is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]methanone
PubChem CID53102024
Molecular FormulaC22H28ClN5O
Molecular Weight413.95 g/mol
Exact Mass413.20
IUPAC Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]methanone
SMILESCc1ccnc(N2CCCC(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)C2)n1
InChIInChI=1S/C22H28ClN5O/c1-16-5-6-19(23)14-20(16)26-10-12-27(13-11-26)21(29)18-4-3-9-28(15-18)22-24-8-7-17(2)25-22/h5-8,14,18H,3-4,9-13,15H2,1-2H3
InChIKeyXCJMDPJXGYJVCS-UHFFFAOYSA-N
XLogP3.31
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.31
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-methylpyrimidin-2-yl)piperidin-3-yl]methanone?
The IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]methanone (CID 53102024) is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]methanone.
What is the SMILES notation for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]methanone?
The canonical SMILES for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]methanone is Cc1ccnc(N2CCCC(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)C2)n1.
What is the InChIKey of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]methanone?
The InChIKey is XCJMDPJXGYJVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O/c1-16-5-6-19(23)14-20(16)26-10-12-27(13-11-26)21(29)18-4-3-9-28(15-18)22-24-8-7-17(2)25-22/h5-8,14,18H,3-4,9-13,15H2,1-2H3.
What are the key properties of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]methanone?
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]methanone has a molecular weight of 413.95 g/mol, XLogP of 3.31, 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-methylpyrimidin-2-yl)piperidin-3-yl]methanone is sourced from PubChem (CID 53102024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).