2-[[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-4,6-dimethylpyrimidine

C20H28N8 — CID 72904501

IUPAC2-[[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-4,6-dimethylpyrimidine
SMILESCCn1c(Cn2cccn2)nnc1C1CCN(Cc2nc(C)cc(C)n2)CC1
InChIInChI=1S/C20H28N8/c1-4-28-19(14-27-9-5-8-21-27)24-25-20(28)17-6-10-26(11-7-17)13-18-22-15(2)12-16(3)23-18/h5,8-9,12,17H,4,6-7,10-11,13-14H2,1-3H3
InChIKeyRAUIFXHYODIUID-UHFFFAOYSA-N
MW380.50 g/mol
LogP2.33
Rot. Bonds6

About 2-[[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-4,6-dimethylpyrimidine

2-[[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-4,6-dimethylpyrimidine (PubChem CID 72904501) has the molecular formula C20H28N8 and a molecular weight of 380.50 g/mol. Its IUPAC name is 2-[[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-[[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-4,6-dimethylpyrimidine
PubChem CID72904501
Molecular FormulaC20H28N8
Molecular Weight380.50 g/mol
Exact Mass380.24
IUPAC Name2-[[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-4,6-dimethylpyrimidine
SMILESCCn1c(Cn2cccn2)nnc1C1CCN(Cc2nc(C)cc(C)n2)CC1
InChIInChI=1S/C20H28N8/c1-4-28-19(14-27-9-5-8-21-27)24-25-20(28)17-6-10-26(11-7-17)13-18-22-15(2)12-16(3)23-18/h5,8-9,12,17H,4,6-7,10-11,13-14H2,1-3H3
InChIKeyRAUIFXHYODIUID-UHFFFAOYSA-N
XLogP2.33
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-4,6-dimethylpyrimidine with MolForge

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Related Compounds

4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine
CID 72927494
4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methoxyethyl)piperidine
CID 72863312
4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine
CID 72917015
4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(furan-2-ylmethyl)piperidine
CID 72853190
2-[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine
CID 72847894
propyl 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 72876935
4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidine
CID 72892867
[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 72934320
(1-ethylpyrazol-4-yl)-[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72891051
(1-ethylpyrazol-3-yl)-[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72908387
4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methylphenyl)methyl]piperidine
CID 72862443
4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile
CID 72878939

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-4,6-dimethylpyrimidine?
The IUPAC name of 2-[[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-4,6-dimethylpyrimidine (CID 72904501) is 2-[[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-[[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-4,6-dimethylpyrimidine?
The canonical SMILES for 2-[[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-4,6-dimethylpyrimidine is CCn1c(Cn2cccn2)nnc1C1CCN(Cc2nc(C)cc(C)n2)CC1.
What is the InChIKey of 2-[[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-4,6-dimethylpyrimidine?
The InChIKey is RAUIFXHYODIUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8/c1-4-28-19(14-27-9-5-8-21-27)24-25-20(28)17-6-10-26(11-7-17)13-18-22-15(2)12-16(3)23-18/h5,8-9,12,17H,4,6-7,10-11,13-14H2,1-3H3.
What are the key properties of 2-[[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-4,6-dimethylpyrimidine?
2-[[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-4,6-dimethylpyrimidine has a molecular weight of 380.50 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-4,6-dimethylpyrimidine is sourced from PubChem (CID 72904501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).