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

C21H33N7 — CID 72882624

IUPAC2-ethyl-4-[[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyrimidine
SMILESCCc1nccc(CN2CCC(c3nnc(CN4CCCCC4)n3C)CC2)n1
InChIInChI=1S/C21H33N7/c1-3-19-22-10-7-18(23-19)15-28-13-8-17(9-14-28)21-25-24-20(26(21)2)16-27-11-5-4-6-12-27/h7,10,17H,3-6,8-9,11-16H2,1-2H3
InChIKeyGBKUJGXXDBASKW-UHFFFAOYSA-N
MW383.54 g/mol
LogP2.53
Rot. Bonds6

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

2-ethyl-4-[[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyrimidine (PubChem CID 72882624) has the molecular formula C21H33N7 and a molecular weight of 383.54 g/mol. Its IUPAC name is 2-ethyl-4-[[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyrimidine.

Molecular Properties

Compound Name2-ethyl-4-[[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyrimidine
PubChem CID72882624
Molecular FormulaC21H33N7
Molecular Weight383.54 g/mol
Exact Mass383.28
IUPAC Name2-ethyl-4-[[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyrimidine
SMILESCCc1nccc(CN2CCC(c3nnc(CN4CCCCC4)n3C)CC2)n1
InChIInChI=1S/C21H33N7/c1-3-19-22-10-7-18(23-19)15-28-13-8-17(9-14-28)21-25-24-20(26(21)2)16-27-11-5-4-6-12-27/h7,10,17H,3-6,8-9,11-16H2,1-2H3
InChIKeyGBKUJGXXDBASKW-UHFFFAOYSA-N
XLogP2.53
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[[4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]azepane
CID 72884249
1-[(2-ethylphenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70751340
1-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]azepane
CID 72887253
N,N-dimethyl-2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine
CID 72888584
1-[(2-methylphenyl)methyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72928742
1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70721798
3-methyl-6-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridazine
CID 70767796
2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-4-carboxamide
CID 72853068
2-methyl-6-[[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 72907219
1-ethyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70786765
4-[(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine
CID 95874854
1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70729768

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyrimidine?
The IUPAC name of 2-ethyl-4-[[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyrimidine (CID 72882624) is 2-ethyl-4-[[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyrimidine.
What is the SMILES notation for 2-ethyl-4-[[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyrimidine?
The canonical SMILES for 2-ethyl-4-[[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyrimidine is CCc1nccc(CN2CCC(c3nnc(CN4CCCCC4)n3C)CC2)n1.
What is the InChIKey of 2-ethyl-4-[[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyrimidine?
The InChIKey is GBKUJGXXDBASKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7/c1-3-19-22-10-7-18(23-19)15-28-13-8-17(9-14-28)21-25-24-20(26(21)2)16-27-11-5-4-6-12-27/h7,10,17H,3-6,8-9,11-16H2,1-2H3.
What are the key properties of 2-ethyl-4-[[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyrimidine?
2-ethyl-4-[[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyrimidine has a molecular weight of 383.54 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyrimidine is sourced from PubChem (CID 72882624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).