6-[1-[[4-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]methyl]triazol-4-yl]-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine

C35H37N9O — CID 71244267

IUPAC6-[1-[[4-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]methyl]triazol-4-yl]-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine
SMILESCC(C)CNc1nc(NCC(C)C)nc(-c2cn(Cc3ccc(-c4nc(-c5ccccc5)c(-c5ccccc5)o4)cc3)nn2)n1
InChIInChI=1S/C35H37N9O/c1-23(2)19-36-34-39-32(40-35(41-34)37-20-24(3)4)29-22-44(43-42-29)21-25-15-17-28(18-16-25)33-38-30(26-11-7-5-8-12-26)31(45-33)27-13-9-6-10-14-27/h5-18,22-24H,19-21H2,1-4H3,(H2,36,37,39,40,41)
InChIKeyUNAYAFXRTIIIJQ-UHFFFAOYSA-N
MW599.74 g/mol
LogP7.30
Rot. Bonds12

About 6-[1-[[4-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]methyl]triazol-4-yl]-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine

6-[1-[[4-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]methyl]triazol-4-yl]-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine (PubChem CID 71244267) has the molecular formula C35H37N9O and a molecular weight of 599.74 g/mol. Its IUPAC name is 6-[1-[[4-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]methyl]triazol-4-yl]-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[1-[[4-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]methyl]triazol-4-yl]-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine
PubChem CID71244267
Molecular FormulaC35H37N9O
Molecular Weight599.74 g/mol
Exact Mass599.31
IUPAC Name6-[1-[[4-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]methyl]triazol-4-yl]-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine
SMILESCC(C)CNc1nc(NCC(C)C)nc(-c2cn(Cc3ccc(-c4nc(-c5ccccc5)c(-c5ccccc5)o4)cc3)nn2)n1
InChIInChI=1S/C35H37N9O/c1-23(2)19-36-34-39-32(40-35(41-34)37-20-24(3)4)29-22-44(43-42-29)21-25-15-17-28(18-16-25)33-38-30(26-11-7-5-8-12-26)31(45-33)27-13-9-6-10-14-27/h5-18,22-24H,19-21H2,1-4H3,(H2,36,37,39,40,41)
InChIKeyUNAYAFXRTIIIJQ-UHFFFAOYSA-N
XLogP7.30
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.74
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[1-[[4-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]methyl]triazol-4-yl]-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[[4-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]methyl]triazol-4-yl]-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[1-[[4-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]methyl]triazol-4-yl]-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine (CID 71244267) is 6-[1-[[4-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]methyl]triazol-4-yl]-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[1-[[4-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]methyl]triazol-4-yl]-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[1-[[4-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]methyl]triazol-4-yl]-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine is CC(C)CNc1nc(NCC(C)C)nc(-c2cn(Cc3ccc(-c4nc(-c5ccccc5)c(-c5ccccc5)o4)cc3)nn2)n1.
What is the InChIKey of 6-[1-[[4-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]methyl]triazol-4-yl]-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is UNAYAFXRTIIIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N9O/c1-23(2)19-36-34-39-32(40-35(41-34)37-20-24(3)4)29-22-44(43-42-29)21-25-15-17-28(18-16-25)33-38-30(26-11-7-5-8-12-26)31(45-33)27-13-9-6-10-14-27/h5-18,22-24H,19-21H2,1-4H3,(H2,36,37,39,40,41).
What are the key properties of 6-[1-[[4-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]methyl]triazol-4-yl]-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine?
6-[1-[[4-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]methyl]triazol-4-yl]-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 599.74 g/mol, XLogP of 7.30, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[[4-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]methyl]triazol-4-yl]-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 71244267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).