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

C24H30N8O — CID 90600565

IUPAC[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)C3CCN(c4cc(-n5cncn5)ncn4)CC3)CC2)c1C
InChIInChI=1S/C24H30N8O/c1-18-4-3-5-21(19(18)2)29-10-12-31(13-11-29)24(33)20-6-8-30(9-7-20)22-14-23(27-16-26-22)32-17-25-15-28-32/h3-5,14-17,20H,6-13H2,1-2H3
InChIKeyOFMVQJQOTRKDFQ-UHFFFAOYSA-N
MW446.56 g/mol
LogP2.24
Rot. Bonds4

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

[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone (PubChem CID 90600565) has the molecular formula C24H30N8O and a molecular weight of 446.56 g/mol. Its IUPAC name is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
PubChem CID90600565
Molecular FormulaC24H30N8O
Molecular Weight446.56 g/mol
Exact Mass446.25
IUPAC Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)C3CCN(c4cc(-n5cncn5)ncn4)CC3)CC2)c1C
InChIInChI=1S/C24H30N8O/c1-18-4-3-5-21(19(18)2)29-10-12-31(13-11-29)24(33)20-6-8-30(9-7-20)22-14-23(27-16-26-22)32-17-25-15-28-32/h3-5,14-17,20H,6-13H2,1-2H3
InChIKeyOFMVQJQOTRKDFQ-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600269
[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-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 90600379
(4-phenylpiperazin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600264
1-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192731
(4-methylpiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600249
(4-ethylpiperazin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600260
1-[4-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 90600458
4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazine-1-carbaldehyde
CID 90600459
[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-(2,5-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone
CID 90600783
(4-benzylpiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600251

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone?
The IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone (CID 90600565) is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone.
What is the SMILES notation for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone?
The canonical SMILES for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone is Cc1cccc(N2CCN(C(=O)C3CCN(c4cc(-n5cncn5)ncn4)CC3)CC2)c1C.
What is the InChIKey of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone?
The InChIKey is OFMVQJQOTRKDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O/c1-18-4-3-5-21(19(18)2)29-10-12-31(13-11-29)24(33)20-6-8-30(9-7-20)22-14-23(27-16-26-22)32-17-25-15-28-32/h3-5,14-17,20H,6-13H2,1-2H3.
What are the key properties of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone?
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-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-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 90600565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).