6-N-(4-anilinophenyl)-4-N-[4-(5-methylhexan-2-ylamino)phenyl]-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4,6-triamine

C36H50N8 — CID 175506207

IUPAC6-N-(4-anilinophenyl)-4-N-[4-(5-methylhexan-2-ylamino)phenyl]-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4,6-triamine
SMILESCC(C)CCC(C)Nc1ccc(Nc2nc(Nc3ccc(Nc4ccccc4)cc3)nc(NC(C)(C)CC(C)(C)C)n2)cc1
InChIInChI=1S/C36H50N8/c1-25(2)14-15-26(3)37-28-16-20-30(21-17-28)39-32-41-33(43-34(42-32)44-36(7,8)24-35(4,5)6)40-31-22-18-29(19-23-31)38-27-12-10-9-11-13-27/h9-13,16-23,25-26,37-38H,14-15,24H2,1-8H3,(H3,39,40,41,42,43,44)
InChIKeyKSAXZUUMUNHTBX-UHFFFAOYSA-N
MW594.85 g/mol
LogP9.97
Rot. Bonds14

About 6-N-(4-anilinophenyl)-4-N-[4-(5-methylhexan-2-ylamino)phenyl]-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4,6-triamine

6-N-(4-anilinophenyl)-4-N-[4-(5-methylhexan-2-ylamino)phenyl]-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 175506207) has the molecular formula C36H50N8 and a molecular weight of 594.85 g/mol. Its IUPAC name is 6-N-(4-anilinophenyl)-4-N-[4-(5-methylhexan-2-ylamino)phenyl]-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-(4-anilinophenyl)-4-N-[4-(5-methylhexan-2-ylamino)phenyl]-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4,6-triamine
PubChem CID175506207
Molecular FormulaC36H50N8
Molecular Weight594.85 g/mol
Exact Mass594.42
IUPAC Name6-N-(4-anilinophenyl)-4-N-[4-(5-methylhexan-2-ylamino)phenyl]-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4,6-triamine
SMILESCC(C)CCC(C)Nc1ccc(Nc2nc(Nc3ccc(Nc4ccccc4)cc3)nc(NC(C)(C)CC(C)(C)C)n2)cc1
InChIInChI=1S/C36H50N8/c1-25(2)14-15-26(3)37-28-16-20-30(21-17-28)39-32-41-33(43-34(42-32)44-36(7,8)24-35(4,5)6)40-31-22-18-29(19-23-31)38-27-12-10-9-11-13-27/h9-13,16-23,25-26,37-38H,14-15,24H2,1-8H3,(H3,39,40,41,42,43,44)
InChIKeyKSAXZUUMUNHTBX-UHFFFAOYSA-N
XLogP9.97
TPSA98.82 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.85
LogP ≤ 59.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 6-N-(4-anilinophenyl)-4-N-[4-(5-methylhexan-2-ylamino)phenyl]-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4,6-triamine with MolForge

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Related Compounds

4-N-(4-anilinophenyl)-6-N-(4-propan-2-ylphenyl)-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4,6-triamine
CID 175120225
4-N-(5-methylhexan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-(2-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine
CID 22119349
1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine
CID 159136598
4-N-[4-(4-anilinoanilino)pentan-2-yl]-1-N-phenylbenzene-1,4-diamine
CID 129234717
3-N-(5-methylhexan-2-yl)-6-N-phenyl-1,2,4-triazine-3,6-diamine
CID 171819736
2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]-2-methylpropan-1-ol
CID 2837386
2-N-[5-(diethylamino)pentan-2-yl]-4-N-(4-fluorophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 134149762
(2S)-2-[[4-anilino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]propan-1-ol;hydrochloride
CID 134152755
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]propan-1-ol
CID 141026020
N-(5-methylhexan-2-yl)pyridin-3-amine
CID 43190619
4-N-(5-methylhexan-2-yl)-1-N-[4-[4-[4-(5-methylhexan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine
CID 170570801
1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine;1-N,4-N-di(butan-2-yl)benzene-1,4-diamine
CID 19805826

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-anilinophenyl)-4-N-[4-(5-methylhexan-2-ylamino)phenyl]-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-(4-anilinophenyl)-4-N-[4-(5-methylhexan-2-ylamino)phenyl]-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4,6-triamine (CID 175506207) is 6-N-(4-anilinophenyl)-4-N-[4-(5-methylhexan-2-ylamino)phenyl]-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-(4-anilinophenyl)-4-N-[4-(5-methylhexan-2-ylamino)phenyl]-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-(4-anilinophenyl)-4-N-[4-(5-methylhexan-2-ylamino)phenyl]-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4,6-triamine is CC(C)CCC(C)Nc1ccc(Nc2nc(Nc3ccc(Nc4ccccc4)cc3)nc(NC(C)(C)CC(C)(C)C)n2)cc1.
What is the InChIKey of 6-N-(4-anilinophenyl)-4-N-[4-(5-methylhexan-2-ylamino)phenyl]-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is KSAXZUUMUNHTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N8/c1-25(2)14-15-26(3)37-28-16-20-30(21-17-28)39-32-41-33(43-34(42-32)44-36(7,8)24-35(4,5)6)40-31-22-18-29(19-23-31)38-27-12-10-9-11-13-27/h9-13,16-23,25-26,37-38H,14-15,24H2,1-8H3,(H3,39,40,41,42,43,44).
What are the key properties of 6-N-(4-anilinophenyl)-4-N-[4-(5-methylhexan-2-ylamino)phenyl]-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4,6-triamine?
6-N-(4-anilinophenyl)-4-N-[4-(5-methylhexan-2-ylamino)phenyl]-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 594.85 g/mol, XLogP of 9.97, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-anilinophenyl)-4-N-[4-(5-methylhexan-2-ylamino)phenyl]-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 175506207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).