4-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-ylpyrimidine

C19H26N8 — CID 72879170

IUPAC4-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-ylpyrimidine
SMILESCC(C)c1cncnc1N1CCC(c2nnc(Cn3ccnc3)n2C)CC1
InChIInChI=1S/C19H26N8/c1-14(2)16-10-21-12-22-19(16)27-7-4-15(5-8-27)18-24-23-17(25(18)3)11-26-9-6-20-13-26/h6,9-10,12-15H,4-5,7-8,11H2,1-3H3
InChIKeyBHBOKKQYTHYIJF-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.36
Rot. Bonds5

About 4-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-ylpyrimidine

4-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-ylpyrimidine (PubChem CID 72879170) has the molecular formula C19H26N8 and a molecular weight of 366.47 g/mol. Its IUPAC name is 4-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-ylpyrimidine
PubChem CID72879170
Molecular FormulaC19H26N8
Molecular Weight366.47 g/mol
Exact Mass366.23
IUPAC Name4-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-ylpyrimidine
SMILESCC(C)c1cncnc1N1CCC(c2nnc(Cn3ccnc3)n2C)CC1
InChIInChI=1S/C19H26N8/c1-14(2)16-10-21-12-22-19(16)27-7-4-15(5-8-27)18-24-23-17(25(18)3)11-26-9-6-20-13-26/h6,9-10,12-15H,4-5,7-8,11H2,1-3H3
InChIKeyBHBOKKQYTHYIJF-UHFFFAOYSA-N
XLogP2.36
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-ylpyrimidine with MolForge

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Related Compounds

3-[[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 72873695
4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(E)-2-methylbut-2-enyl]piperidine
CID 72855544
4-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-5,6-dimethylpyrimidine
CID 72848536
2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole
CID 97204648
3-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,5-dimethylpyrazine
CID 97204162
(4-hydroxyphenyl)-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72876928
2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-fluoropyridine
CID 72868380
(3S)-1-cycloheptyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 97188602
2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine
CID 72916662
cycloheptyl-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97191268
(2-amino-4-pyridinyl)-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72853064
4-[[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 97149770

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-ylpyrimidine?
The IUPAC name of 4-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-ylpyrimidine (CID 72879170) is 4-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-ylpyrimidine.
What is the SMILES notation for 4-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-ylpyrimidine?
The canonical SMILES for 4-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-ylpyrimidine is CC(C)c1cncnc1N1CCC(c2nnc(Cn3ccnc3)n2C)CC1.
What is the InChIKey of 4-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-ylpyrimidine?
The InChIKey is BHBOKKQYTHYIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N8/c1-14(2)16-10-21-12-22-19(16)27-7-4-15(5-8-27)18-24-23-17(25(18)3)11-26-9-6-20-13-26/h6,9-10,12-15H,4-5,7-8,11H2,1-3H3.
What are the key properties of 4-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-ylpyrimidine?
4-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-ylpyrimidine has a molecular weight of 366.47 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-ylpyrimidine is sourced from PubChem (CID 72879170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).