2-(2-chlorophenyl)-1-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone

C22H29ClN6O — CID 122341006

IUPAC2-(2-chlorophenyl)-1-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1nc(N2CCN(C)CC2)cc(N2CCN(C(=O)Cc3ccccc3Cl)CC2)n1
InChIInChI=1S/C22H29ClN6O/c1-17-24-20(27-9-7-26(2)8-10-27)16-21(25-17)28-11-13-29(14-12-28)22(30)15-18-5-3-4-6-19(18)23/h3-6,16H,7-15H2,1-2H3
InChIKeyCWVYPGCINWJOIO-UHFFFAOYSA-N
MW428.97 g/mol
LogP2.08
Rot. Bonds4

About 2-(2-chlorophenyl)-1-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone

2-(2-chlorophenyl)-1-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 122341006) has the molecular formula C22H29ClN6O and a molecular weight of 428.97 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID122341006
Molecular FormulaC22H29ClN6O
Molecular Weight428.97 g/mol
Exact Mass428.21
IUPAC Name2-(2-chlorophenyl)-1-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1nc(N2CCN(C)CC2)cc(N2CCN(C(=O)Cc3ccccc3Cl)CC2)n1
InChIInChI=1S/C22H29ClN6O/c1-17-24-20(27-9-7-26(2)8-10-27)16-21(25-17)28-11-13-29(14-12-28)22(30)15-18-5-3-4-6-19(18)23/h3-6,16H,7-15H2,1-2H3
InChIKeyCWVYPGCINWJOIO-UHFFFAOYSA-N
XLogP2.08
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.97
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56921521
3-methyl-1-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 70703521
2-methyl-1-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 122340964
2-(2-fluorophenyl)-1-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122332331
2-(2-chlorophenyl)-1-[4-(6-ethoxypyrimidin-4-yl)piperazin-1-yl]ethanone
CID 133464156
2-(2-chlorophenyl)-1-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122335184
2-(2-chlorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56528341
2-(2-chlorophenyl)-1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122337187
2-(2-chlorophenyl)-1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122345835
1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-naphthalen-1-ylethanone
CID 122340264
2-(4-fluorophenyl)-1-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 50944561
[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 122340982

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-chlorophenyl)-1-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 122341006) is 2-(2-chlorophenyl)-1-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chlorophenyl)-1-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-chlorophenyl)-1-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone is Cc1nc(N2CCN(C)CC2)cc(N2CCN(C(=O)Cc3ccccc3Cl)CC2)n1.
What is the InChIKey of 2-(2-chlorophenyl)-1-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is CWVYPGCINWJOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O/c1-17-24-20(27-9-7-26(2)8-10-27)16-21(25-17)28-11-13-29(14-12-28)22(30)15-18-5-3-4-6-19(18)23/h3-6,16H,7-15H2,1-2H3.
What are the key properties of 2-(2-chlorophenyl)-1-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(2-chlorophenyl)-1-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 428.97 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122341006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).