2-N,4-N-bis[3-(butylamino)phenyl]-6-phenyl-1,3,5-triazine-2,4-diamine

C29H35N7 — CID 21331405

IUPAC2-N,4-N-bis[3-(butylamino)phenyl]-6-phenyl-1,3,5-triazine-2,4-diamine
SMILESCCCCNc1cccc(Nc2nc(Nc3cccc(NCCCC)c3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C29H35N7/c1-3-5-18-30-23-14-10-16-25(20-23)32-28-34-27(22-12-8-7-9-13-22)35-29(36-28)33-26-17-11-15-24(21-26)31-19-6-4-2/h7-17,20-21,30-31H,3-6,18-19H2,1-2H3,(H2,32,33,34,35,36)
InChIKeyYDUVVXZQERGGTG-UHFFFAOYSA-N
MW481.65 g/mol
LogP7.45
Rot. Bonds13

About 2-N,4-N-bis[3-(butylamino)phenyl]-6-phenyl-1,3,5-triazine-2,4-diamine

2-N,4-N-bis[3-(butylamino)phenyl]-6-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 21331405) has the molecular formula C29H35N7 and a molecular weight of 481.65 g/mol. Its IUPAC name is 2-N,4-N-bis[3-(butylamino)phenyl]-6-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis[3-(butylamino)phenyl]-6-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID21331405
Molecular FormulaC29H35N7
Molecular Weight481.65 g/mol
Exact Mass481.30
IUPAC Name2-N,4-N-bis[3-(butylamino)phenyl]-6-phenyl-1,3,5-triazine-2,4-diamine
SMILESCCCCNc1cccc(Nc2nc(Nc3cccc(NCCCC)c3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C29H35N7/c1-3-5-18-30-23-14-10-16-25(20-23)32-28-34-27(22-12-8-7-9-13-22)35-29(36-28)33-26-17-11-15-24(21-26)31-19-6-4-2/h7-17,20-21,30-31H,3-6,18-19H2,1-2H3,(H2,32,33,34,35,36)
InChIKeyYDUVVXZQERGGTG-UHFFFAOYSA-N
XLogP7.45
TPSA86.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.65
LogP ≤ 57.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-phenyl-N,6-bis(3-phenylphenyl)-1,3,5-triazin-2-amine
CID 177073813
1-N,3-N-dipentylbenzene-1,3-diamine
CID 19708209
4-N,6-N-dioctadecyl-2-N-[3-(2H-triazol-4-yl)phenyl]-1,3,5-triazine-2,4,6-triamine
CID 70399656
6-phenyl-2-N,4-N-bis[3,4,5-tris(octacosylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 91596246
6-phenyl-2-N,4-N-bis[3,4,5-tris(hexadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 91802163
6-phenyl-2-N,4-N-bis[3,4,5-tris(nonadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 90754029
6-phenyl-2-N,4-N-bis[3,4,5-tri(tetradecoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 91581321
6-phenyl-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 91807023
benzyl N-[3-[4-[3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-(pentylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(pentylamino)-1,3,5-triazin-2-yl]phenyl]carbamate
CID 101226205
4-N-pentyl-2-phenyl-6-N-propylpyrimidine-4,6-diamine
CID 112879234
6-N-[5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]pentyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 20775300
N,N'-bis(3-phenylphenyl)propane-1,3-diamine
CID 22968041

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis[3-(butylamino)phenyl]-6-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis[3-(butylamino)phenyl]-6-phenyl-1,3,5-triazine-2,4-diamine (CID 21331405) is 2-N,4-N-bis[3-(butylamino)phenyl]-6-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis[3-(butylamino)phenyl]-6-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis[3-(butylamino)phenyl]-6-phenyl-1,3,5-triazine-2,4-diamine is CCCCNc1cccc(Nc2nc(Nc3cccc(NCCCC)c3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 2-N,4-N-bis[3-(butylamino)phenyl]-6-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is YDUVVXZQERGGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7/c1-3-5-18-30-23-14-10-16-25(20-23)32-28-34-27(22-12-8-7-9-13-22)35-29(36-28)33-26-17-11-15-24(21-26)31-19-6-4-2/h7-17,20-21,30-31H,3-6,18-19H2,1-2H3,(H2,32,33,34,35,36).
What are the key properties of 2-N,4-N-bis[3-(butylamino)phenyl]-6-phenyl-1,3,5-triazine-2,4-diamine?
2-N,4-N-bis[3-(butylamino)phenyl]-6-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 481.65 g/mol, XLogP of 7.45, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis[3-(butylamino)phenyl]-6-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 21331405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).