2-methyl-5-N-(oxan-3-ylmethyl)-3-N-(1-phenyl-1,2,4-triazol-3-yl)pyridine-3,5-diamine

C20H24N6O — CID 134605992

IUPAC2-methyl-5-N-(oxan-3-ylmethyl)-3-N-(1-phenyl-1,2,4-triazol-3-yl)pyridine-3,5-diamine
SMILESCc1ncc(NCC2CCCOC2)cc1Nc1ncn(-c2ccccc2)n1
InChIInChI=1S/C20H24N6O/c1-15-19(10-17(12-21-15)22-11-16-6-5-9-27-13-16)24-20-23-14-26(25-20)18-7-3-2-4-8-18/h2-4,7-8,10,12,14,16,22H,5-6,9,11,13H2,1H3,(H,24,25)
InChIKeyTWZLFPLRWUIOAU-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.55
Rot. Bonds6

About 2-methyl-5-N-(oxan-3-ylmethyl)-3-N-(1-phenyl-1,2,4-triazol-3-yl)pyridine-3,5-diamine

2-methyl-5-N-(oxan-3-ylmethyl)-3-N-(1-phenyl-1,2,4-triazol-3-yl)pyridine-3,5-diamine (PubChem CID 134605992) has the molecular formula C20H24N6O and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-methyl-5-N-(oxan-3-ylmethyl)-3-N-(1-phenyl-1,2,4-triazol-3-yl)pyridine-3,5-diamine.

Molecular Properties

Compound Name2-methyl-5-N-(oxan-3-ylmethyl)-3-N-(1-phenyl-1,2,4-triazol-3-yl)pyridine-3,5-diamine
PubChem CID134605992
Molecular FormulaC20H24N6O
Molecular Weight364.45 g/mol
Exact Mass364.20
IUPAC Name2-methyl-5-N-(oxan-3-ylmethyl)-3-N-(1-phenyl-1,2,4-triazol-3-yl)pyridine-3,5-diamine
SMILESCc1ncc(NCC2CCCOC2)cc1Nc1ncn(-c2ccccc2)n1
InChIInChI=1S/C20H24N6O/c1-15-19(10-17(12-21-15)22-11-16-6-5-9-27-13-16)24-20-23-14-26(25-20)18-7-3-2-4-8-18/h2-4,7-8,10,12,14,16,22H,5-6,9,11,13H2,1H3,(H,24,25)
InChIKeyTWZLFPLRWUIOAU-UHFFFAOYSA-N
XLogP3.55
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-N-(oxan-3-ylmethyl)-3-N-(1-phenyl-1,2,4-triazol-3-yl)pyridine-3,5-diamine?
The IUPAC name of 2-methyl-5-N-(oxan-3-ylmethyl)-3-N-(1-phenyl-1,2,4-triazol-3-yl)pyridine-3,5-diamine (CID 134605992) is 2-methyl-5-N-(oxan-3-ylmethyl)-3-N-(1-phenyl-1,2,4-triazol-3-yl)pyridine-3,5-diamine.
What is the SMILES notation for 2-methyl-5-N-(oxan-3-ylmethyl)-3-N-(1-phenyl-1,2,4-triazol-3-yl)pyridine-3,5-diamine?
The canonical SMILES for 2-methyl-5-N-(oxan-3-ylmethyl)-3-N-(1-phenyl-1,2,4-triazol-3-yl)pyridine-3,5-diamine is Cc1ncc(NCC2CCCOC2)cc1Nc1ncn(-c2ccccc2)n1.
What is the InChIKey of 2-methyl-5-N-(oxan-3-ylmethyl)-3-N-(1-phenyl-1,2,4-triazol-3-yl)pyridine-3,5-diamine?
The InChIKey is TWZLFPLRWUIOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O/c1-15-19(10-17(12-21-15)22-11-16-6-5-9-27-13-16)24-20-23-14-26(25-20)18-7-3-2-4-8-18/h2-4,7-8,10,12,14,16,22H,5-6,9,11,13H2,1H3,(H,24,25).
What are the key properties of 2-methyl-5-N-(oxan-3-ylmethyl)-3-N-(1-phenyl-1,2,4-triazol-3-yl)pyridine-3,5-diamine?
2-methyl-5-N-(oxan-3-ylmethyl)-3-N-(1-phenyl-1,2,4-triazol-3-yl)pyridine-3,5-diamine has a molecular weight of 364.45 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-N-(oxan-3-ylmethyl)-3-N-(1-phenyl-1,2,4-triazol-3-yl)pyridine-3,5-diamine is sourced from PubChem (CID 134605992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).