2-(4-chlorophenyl)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone

C23H30ClN5O — CID 121090269

IUPAC2-(4-chlorophenyl)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1cc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)nc(NC2CCCCC2)n1
InChIInChI=1S/C23H30ClN5O/c1-17-15-21(27-23(25-17)26-20-5-3-2-4-6-20)28-11-13-29(14-12-28)22(30)16-18-7-9-19(24)10-8-18/h7-10,15,20H,2-6,11-14,16H2,1H3,(H,25,26,27)
InChIKeyBCXDLVKVRPZBKB-UHFFFAOYSA-N
MW427.98 g/mol
LogP4.07
Rot. Bonds5

About 2-(4-chlorophenyl)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone

2-(4-chlorophenyl)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 121090269) has the molecular formula C23H30ClN5O and a molecular weight of 427.98 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID121090269
Molecular FormulaC23H30ClN5O
Molecular Weight427.98 g/mol
Exact Mass427.21
IUPAC Name2-(4-chlorophenyl)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1cc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)nc(NC2CCCCC2)n1
InChIInChI=1S/C23H30ClN5O/c1-17-15-21(27-23(25-17)26-20-5-3-2-4-6-20)28-11-13-29(14-12-28)22(30)16-18-7-9-19(24)10-8-18/h7-10,15,20H,2-6,11-14,16H2,1H3,(H,25,26,27)
InChIKeyBCXDLVKVRPZBKB-UHFFFAOYSA-N
XLogP4.07
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 121090227
2-(4-chlorophenoxy)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 121090274
1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 121090230
2-(4-chlorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56921521
(5-chloro-2-methoxyphenyl)-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 121090268
[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 50946262
2-(4-chlorophenyl)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121032003
[4-[2-(cycloheptylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 112923752
[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 121090271
3-[2-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 122348215
1-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 56699104
4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 47001646

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone (CID 121090269) is 2-(4-chlorophenyl)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone is Cc1cc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)nc(NC2CCCCC2)n1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is BCXDLVKVRPZBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O/c1-17-15-21(27-23(25-17)26-20-5-3-2-4-6-20)28-11-13-29(14-12-28)22(30)16-18-7-9-19(24)10-8-18/h7-10,15,20H,2-6,11-14,16H2,1H3,(H,25,26,27).
What are the key properties of 2-(4-chlorophenyl)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(4-chlorophenyl)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 427.98 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 121090269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).