6-[(1S)-1-(4-bromoanilino)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine

C17H17BrN6 — CID 25329937

IUPAC6-[(1S)-1-(4-bromoanilino)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESC[C@H](Nc1ccc(Br)cc1)c1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C17H17BrN6/c1-11(20-14-9-7-12(18)8-10-14)15-22-16(19)24-17(23-15)21-13-5-3-2-4-6-13/h2-11,20H,1H3,(H3,19,21,22,23,24)/t11-/m0/s1
InChIKeyBYXDBKGYESTUPY-NSHDSACASA-N
MW385.27 g/mol
LogP4.13
Rot. Bonds5

About 6-[(1S)-1-(4-bromoanilino)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine

6-[(1S)-1-(4-bromoanilino)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 25329937) has the molecular formula C17H17BrN6 and a molecular weight of 385.27 g/mol. Its IUPAC name is 6-[(1S)-1-(4-bromoanilino)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(1S)-1-(4-bromoanilino)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID25329937
Molecular FormulaC17H17BrN6
Molecular Weight385.27 g/mol
Exact Mass384.07
IUPAC Name6-[(1S)-1-(4-bromoanilino)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESC[C@H](Nc1ccc(Br)cc1)c1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C17H17BrN6/c1-11(20-14-9-7-12(18)8-10-14)15-22-16(19)24-17(23-15)21-13-5-3-2-4-6-13/h2-11,20H,1H3,(H3,19,21,22,23,24)/t11-/m0/s1
InChIKeyBYXDBKGYESTUPY-NSHDSACASA-N
XLogP4.13
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-[1-(methylamino)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 18126026
4-N-(4-bromophenyl)-6-N-phenyl-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine
CID 134138490
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]propan-1-ol
CID 141026020
6-[1-(azepan-1-yl)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 42925988
6-[(1R)-1-(2-fluorophenyl)sulfanylethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 51927587
6-[(1R)-1-(4-methylpiperidin-1-yl)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 30238118
6-[(1S)-1-(4-methylpiperidin-1-yl)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 30238115
2-N-(4-bromophenyl)-4-N-propan-2-ylquinazoline-2,4-diamine
CID 91966058
6-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 71934402
6-[(1S)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 34925494
6-[(1S)-1-(3-phenoxypropylsulfanyl)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 41016265
2-N-phenyl-6-[(1S)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine
CID 35016466

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-(4-bromoanilino)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(1S)-1-(4-bromoanilino)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (CID 25329937) is 6-[(1S)-1-(4-bromoanilino)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(1S)-1-(4-bromoanilino)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(1S)-1-(4-bromoanilino)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is C[C@H](Nc1ccc(Br)cc1)c1nc(N)nc(Nc2ccccc2)n1.
What is the InChIKey of 6-[(1S)-1-(4-bromoanilino)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is BYXDBKGYESTUPY-NSHDSACASA-N. The full InChI is InChI=1S/C17H17BrN6/c1-11(20-14-9-7-12(18)8-10-14)15-22-16(19)24-17(23-15)21-13-5-3-2-4-6-13/h2-11,20H,1H3,(H3,19,21,22,23,24)/t11-/m0/s1.
What are the key properties of 6-[(1S)-1-(4-bromoanilino)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
6-[(1S)-1-(4-bromoanilino)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 385.27 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-(4-bromoanilino)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 25329937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).