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

C16H20N8 — CID 72858931

IUPAC2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
SMILESCn1c(Cn2ccnc2)nnc1C1CCCN(c2ncccn2)C1
InChIInChI=1S/C16H20N8/c1-22-14(11-23-9-7-17-12-23)20-21-15(22)13-4-2-8-24(10-13)16-18-5-3-6-19-16/h3,5-7,9,12-13H,2,4,8,10-11H2,1H3
InChIKeyBKRLCVMSJTYVAA-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.23
Rot. Bonds4

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

2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine (PubChem CID 72858931) has the molecular formula C16H20N8 and a molecular weight of 324.39 g/mol. Its IUPAC name is 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
PubChem CID72858931
Molecular FormulaC16H20N8
Molecular Weight324.39 g/mol
Exact Mass324.18
IUPAC Name2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
SMILESCn1c(Cn2ccnc2)nnc1C1CCCN(c2ncccn2)C1
InChIInChI=1S/C16H20N8/c1-22-14(11-23-9-7-17-12-23)20-21-15(22)13-4-2-8-24(10-13)16-18-5-3-6-19-16/h3,5-7,9,12-13H,2,4,8,10-11H2,1H3
InChIKeyBKRLCVMSJTYVAA-UHFFFAOYSA-N
XLogP1.23
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-{4-[1-(1-Cyclohexyl-1H-tetrazol-5-yl)-2-methyl-propyl]-piperazin-1-yl}-pyrimidine
CID 648855
2-{4-[1-(1-Cyclohexyl-1H-tetrazol-5-yl)-3-methyl-butyl]-piperazin-1-yl}-pyrimidine
CID 654502
1-[(1-Methylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)piperidine
CID 56780345
2-[4-(4-Methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-pyrazol-1-ylpyrazine
CID 56815169
N-methyl-2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
CID 70707182
2-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidin-4-amine
CID 70707320
2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-N-methylpyrimidin-4-amine
CID 70734973
1-(4-ethyl-5-{1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine
CID 70739864
1-[4-cyclopropyl-5-(1-pyrimidin-2-ylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
CID 70745589
2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}pyrimidine
CID 70756171
2-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
CID 70779369
2-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}pyrimidine
CID 71691577

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine?
The IUPAC name of 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine (CID 72858931) is 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine is Cn1c(Cn2ccnc2)nnc1C1CCCN(c2ncccn2)C1.
What is the InChIKey of 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine?
The InChIKey is BKRLCVMSJTYVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N8/c1-22-14(11-23-9-7-17-12-23)20-21-15(22)13-4-2-8-24(10-13)16-18-5-3-6-19-16/h3,5-7,9,12-13H,2,4,8,10-11H2,1H3.
What are the key properties of 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine?
2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine has a molecular weight of 324.39 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 72858931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).