[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone

C24H30N8O — CID 90600783

IUPAC[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)C3CCCN(c4cc(-n5cncn5)ncn4)C3)CC2)c1
InChIInChI=1S/C24H30N8O/c1-18-5-6-19(2)21(12-18)29-8-10-30(11-9-29)24(33)20-4-3-7-31(14-20)22-13-23(27-16-26-22)32-17-25-15-28-32/h5-6,12-13,15-17,20H,3-4,7-11,14H2,1-2H3
InChIKeyVOKNMJMRLPZGIP-UHFFFAOYSA-N
MW446.56 g/mol
LogP2.24
Rot. Bonds4

About [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone

[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone (PubChem CID 90600783) has the molecular formula C24H30N8O and a molecular weight of 446.56 g/mol. Its IUPAC name is [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone
PubChem CID90600783
Molecular FormulaC24H30N8O
Molecular Weight446.56 g/mol
Exact Mass446.25
IUPAC Name[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)C3CCCN(c4cc(-n5cncn5)ncn4)C3)CC2)c1
InChIInChI=1S/C24H30N8O/c1-18-5-6-19(2)21(12-18)29-8-10-30(11-9-29)24(33)20-4-3-7-31(14-20)22-13-23(27-16-26-22)32-17-25-15-28-32/h5-6,12-13,15-17,20H,3-4,7-11,14H2,1-2H3
InChIKeyVOKNMJMRLPZGIP-UHFFFAOYSA-N
XLogP2.24
TPSA83.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(2,3-dichlorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone
CID 90600903
(4-pyrimidin-2-ylpiperazin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone
CID 90600764
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600537
[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 90600766
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone
CID 52993038
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone
CID 90514708
N-(2,6-dimethylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600664
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600565
1-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]piperazin-1-yl]ethanone
CID 121168434
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
CID 90520402
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone
CID 90600739
(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone
CID 90600898

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone?
The IUPAC name of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone (CID 90600783) is [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone.
What is the SMILES notation for [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone?
The canonical SMILES for [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone is Cc1ccc(C)c(N2CCN(C(=O)C3CCCN(c4cc(-n5cncn5)ncn4)C3)CC2)c1.
What is the InChIKey of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone?
The InChIKey is VOKNMJMRLPZGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O/c1-18-5-6-19(2)21(12-18)29-8-10-30(11-9-29)24(33)20-4-3-7-31(14-20)22-13-23(27-16-26-22)32-17-25-15-28-32/h5-6,12-13,15-17,20H,3-4,7-11,14H2,1-2H3.
What are the key properties of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone?
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone has a molecular weight of 446.56 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone is sourced from PubChem (CID 90600783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).