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

C24H33N5O — CID 646291

IUPAC[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)C3CCN(c4nc(C)cc(C)n4)CC3)CC2)c1
InChIInChI=1S/C24H33N5O/c1-17-5-6-18(2)22(15-17)27-11-13-28(14-12-27)23(30)21-7-9-29(10-8-21)24-25-19(3)16-20(4)26-24/h5-6,15-16,21H,7-14H2,1-4H3
InChIKeyALACAGPUZXXAJG-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.28
Rot. Bonds3

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

[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methanone (PubChem CID 646291) has the molecular formula C24H33N5O and a molecular weight of 407.56 g/mol. Its IUPAC name is [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methanone
PubChem CID646291
Molecular FormulaC24H33N5O
Molecular Weight407.56 g/mol
Exact Mass407.27
IUPAC Name[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)C3CCN(c4nc(C)cc(C)n4)CC3)CC2)c1
InChIInChI=1S/C24H33N5O/c1-17-5-6-18(2)22(15-17)27-11-13-28(14-12-27)23(30)21-7-9-29(10-8-21)24-25-19(3)16-20(4)26-24/h5-6,15-16,21H,7-14H2,1-4H3
InChIKeyALACAGPUZXXAJG-UHFFFAOYSA-N
XLogP3.28
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methanone?
The IUPAC name of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methanone (CID 646291) is [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methanone?
The canonical SMILES for [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methanone is Cc1ccc(C)c(N2CCN(C(=O)C3CCN(c4nc(C)cc(C)n4)CC3)CC2)c1.
What is the InChIKey of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methanone?
The InChIKey is ALACAGPUZXXAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O/c1-17-5-6-18(2)22(15-17)27-11-13-28(14-12-27)23(30)21-7-9-29(10-8-21)24-25-19(3)16-20(4)26-24/h5-6,15-16,21H,7-14H2,1-4H3.
What are the key properties of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methanone?
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methanone has a molecular weight of 407.56 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 646291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).