2-(4-chlorophenoxy)-2-methyl-1-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one

C24H32ClN5O2 — CID 121090175

IUPAC2-(4-chlorophenoxy)-2-methyl-1-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCc1cc(N2CCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)nc(N2CCCCC2)n1
InChIInChI=1S/C24H32ClN5O2/c1-18-17-21(27-23(26-18)30-11-5-4-6-12-30)28-13-15-29(16-14-28)22(31)24(2,3)32-20-9-7-19(25)8-10-20/h7-10,17H,4-6,11-16H2,1-3H3
InChIKeyJCVYWGINJJCPOS-UHFFFAOYSA-N
MW458.01 g/mol
LogP3.93
Rot. Bonds5

About 2-(4-chlorophenoxy)-2-methyl-1-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one

2-(4-chlorophenoxy)-2-methyl-1-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 121090175) has the molecular formula C24H32ClN5O2 and a molecular weight of 458.01 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-2-methyl-1-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-2-methyl-1-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID121090175
Molecular FormulaC24H32ClN5O2
Molecular Weight458.01 g/mol
Exact Mass457.22
IUPAC Name2-(4-chlorophenoxy)-2-methyl-1-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCc1cc(N2CCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)nc(N2CCCCC2)n1
InChIInChI=1S/C24H32ClN5O2/c1-18-17-21(27-23(26-18)30-11-5-4-6-12-30)28-13-15-29(16-14-28)22(31)24(2,3)32-20-9-7-19(25)8-10-20/h7-10,17H,4-6,11-16H2,1-3H3
InChIKeyJCVYWGINJJCPOS-UHFFFAOYSA-N
XLogP3.93
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.01
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenoxy)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 121090274
2-(4-chlorophenoxy)-2-methyl-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 108755262
1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914873
1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 40829090
(2,4-dichlorophenyl)-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047592
N-(2-chlorophenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 50947814
2-(4-chlorophenoxy)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 7551162
1-(4-chlorophenyl)-4-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 122339739
cyclopentyl-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50944669
(2-bromo-5-methoxyphenyl)-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 122333358
N-(2,4-difluorophenyl)-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56699290
2-(4-chlorophenoxy)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 122350617

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-2-methyl-1-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenoxy)-2-methyl-1-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 121090175) is 2-(4-chlorophenoxy)-2-methyl-1-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenoxy)-2-methyl-1-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenoxy)-2-methyl-1-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one is Cc1cc(N2CCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)nc(N2CCCCC2)n1.
What is the InChIKey of 2-(4-chlorophenoxy)-2-methyl-1-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is JCVYWGINJJCPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN5O2/c1-18-17-21(27-23(26-18)30-11-5-4-6-12-30)28-13-15-29(16-14-28)22(31)24(2,3)32-20-9-7-19(25)8-10-20/h7-10,17H,4-6,11-16H2,1-3H3.
What are the key properties of 2-(4-chlorophenoxy)-2-methyl-1-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
2-(4-chlorophenoxy)-2-methyl-1-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 458.01 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-2-methyl-1-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 121090175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).