N-(2,6-diethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine

C21H26N8 — CID 112958134

IUPACN-(2,6-diethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
SMILESCCc1cccc(CC)c1Nc1cnnc(N2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C21H26N8/c1-3-16-7-5-8-17(4-2)19(16)25-18-15-24-27-21(26-18)29-13-11-28(12-14-29)20-22-9-6-10-23-20/h5-10,15H,3-4,11-14H2,1-2H3,(H,25,26,27)
InChIKeyGYEVSWZCXSMLSK-UHFFFAOYSA-N
MW390.50 g/mol
LogP2.86
Rot. Bonds6

About N-(2,6-diethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine

N-(2,6-diethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine (PubChem CID 112958134) has the molecular formula C21H26N8 and a molecular weight of 390.50 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
PubChem CID112958134
Molecular FormulaC21H26N8
Molecular Weight390.50 g/mol
Exact Mass390.23
IUPAC NameN-(2,6-diethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
SMILESCCc1cccc(CC)c1Nc1cnnc(N2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C21H26N8/c1-3-16-7-5-8-17(4-2)19(16)25-18-15-24-27-21(26-18)29-13-11-28(12-14-29)20-22-9-6-10-23-20/h5-10,15H,3-4,11-14H2,1-2H3,(H,25,26,27)
InChIKeyGYEVSWZCXSMLSK-UHFFFAOYSA-N
XLogP2.86
TPSA82.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,6-diethylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112899009
N-(2,3-dimethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112958126
N-butan-2-yl-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112940719
N-pentyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112958107
N-(2-ethylphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112958044
1-[4-[5-(quinolin-8-ylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947143
N-(2-ethylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-amine
CID 112957650
N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112951053
2-(azepan-1-yl)-N-(2-ethyl-6-methylphenyl)pyrimidin-4-amine
CID 112901638
3-(azepan-1-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazin-5-amine
CID 112961435
N-phenyl-3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112955539
N-butan-2-yl-3-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112940718

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine?
The IUPAC name of N-(2,6-diethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine (CID 112958134) is N-(2,6-diethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine.
What is the SMILES notation for N-(2,6-diethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine?
The canonical SMILES for N-(2,6-diethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine is CCc1cccc(CC)c1Nc1cnnc(N2CCN(c3ncccn3)CC2)n1.
What is the InChIKey of N-(2,6-diethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine?
The InChIKey is GYEVSWZCXSMLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8/c1-3-16-7-5-8-17(4-2)19(16)25-18-15-24-27-21(26-18)29-13-11-28(12-14-29)20-22-9-6-10-23-20/h5-10,15H,3-4,11-14H2,1-2H3,(H,25,26,27).
What are the key properties of N-(2,6-diethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine?
N-(2,6-diethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine has a molecular weight of 390.50 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 112958134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).