2-N-(5-chloro-2-methylphenyl)-5-methyl-7-N-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine

C21H21ClN6 — CID 10222156

IUPAC2-N-(5-chloro-2-methylphenyl)-5-methyl-7-N-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
SMILESCc1cc(NCCc2ccccc2)n2nc(Nc3cc(Cl)ccc3C)nc2n1
InChIInChI=1S/C21H21ClN6/c1-14-8-9-17(22)13-18(14)25-20-26-21-24-15(2)12-19(28(21)27-20)23-11-10-16-6-4-3-5-7-16/h3-9,12-13,23H,10-11H2,1-2H3,(H,25,27)
InChIKeyNHRHUJASDVKCES-UHFFFAOYSA-N
MW392.89 g/mol
LogP4.79
Rot. Bonds6

About 2-N-(5-chloro-2-methylphenyl)-5-methyl-7-N-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine

2-N-(5-chloro-2-methylphenyl)-5-methyl-7-N-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine (PubChem CID 10222156) has the molecular formula C21H21ClN6 and a molecular weight of 392.89 g/mol. Its IUPAC name is 2-N-(5-chloro-2-methylphenyl)-5-methyl-7-N-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine.

Molecular Properties

Compound Name2-N-(5-chloro-2-methylphenyl)-5-methyl-7-N-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
PubChem CID10222156
Molecular FormulaC21H21ClN6
Molecular Weight392.89 g/mol
Exact Mass392.15
IUPAC Name2-N-(5-chloro-2-methylphenyl)-5-methyl-7-N-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
SMILESCc1cc(NCCc2ccccc2)n2nc(Nc3cc(Cl)ccc3C)nc2n1
InChIInChI=1S/C21H21ClN6/c1-14-8-9-17(22)13-18(14)25-20-26-21-24-15(2)12-19(28(21)27-20)23-11-10-16-6-4-3-5-7-16/h3-9,12-13,23H,10-11H2,1-2H3,(H,25,27)
InChIKeyNHRHUJASDVKCES-UHFFFAOYSA-N
XLogP4.79
TPSA67.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(5-chloro-2-methylphenyl)-5-methyl-7-N-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine?
The IUPAC name of 2-N-(5-chloro-2-methylphenyl)-5-methyl-7-N-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine (CID 10222156) is 2-N-(5-chloro-2-methylphenyl)-5-methyl-7-N-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine.
What is the SMILES notation for 2-N-(5-chloro-2-methylphenyl)-5-methyl-7-N-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine?
The canonical SMILES for 2-N-(5-chloro-2-methylphenyl)-5-methyl-7-N-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine is Cc1cc(NCCc2ccccc2)n2nc(Nc3cc(Cl)ccc3C)nc2n1.
What is the InChIKey of 2-N-(5-chloro-2-methylphenyl)-5-methyl-7-N-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine?
The InChIKey is NHRHUJASDVKCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6/c1-14-8-9-17(22)13-18(14)25-20-26-21-24-15(2)12-19(28(21)27-20)23-11-10-16-6-4-3-5-7-16/h3-9,12-13,23H,10-11H2,1-2H3,(H,25,27).
What are the key properties of 2-N-(5-chloro-2-methylphenyl)-5-methyl-7-N-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine?
2-N-(5-chloro-2-methylphenyl)-5-methyl-7-N-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine has a molecular weight of 392.89 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-chloro-2-methylphenyl)-5-methyl-7-N-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine is sourced from PubChem (CID 10222156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).