2-N-[(1S)-1-(4-bromophenyl)ethyl]-4-N-[2-(3-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine

C19H20BrFN6 — CID 69022652

IUPAC2-N-[(1S)-1-(4-bromophenyl)ethyl]-4-N-[2-(3-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
SMILESC[C@H](Nc1nc(N)nc(NCCc2cccc(F)c2)n1)c1ccc(Br)cc1
InChIInChI=1S/C19H20BrFN6/c1-12(14-5-7-15(20)8-6-14)24-19-26-17(22)25-18(27-19)23-10-9-13-3-2-4-16(21)11-13/h2-8,11-12H,9-10H2,1H3,(H4,22,23,24,25,26,27)/t12-/m0/s1
InChIKeyZTMQQFJYCOXWLZ-LBPRGKRZSA-N
MW431.31 g/mol
LogP4.18
Rot. Bonds7

About 2-N-[(1S)-1-(4-bromophenyl)ethyl]-4-N-[2-(3-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine

2-N-[(1S)-1-(4-bromophenyl)ethyl]-4-N-[2-(3-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 69022652) has the molecular formula C19H20BrFN6 and a molecular weight of 431.31 g/mol. Its IUPAC name is 2-N-[(1S)-1-(4-bromophenyl)ethyl]-4-N-[2-(3-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[(1S)-1-(4-bromophenyl)ethyl]-4-N-[2-(3-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID69022652
Molecular FormulaC19H20BrFN6
Molecular Weight431.31 g/mol
Exact Mass430.09
IUPAC Name2-N-[(1S)-1-(4-bromophenyl)ethyl]-4-N-[2-(3-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
SMILESC[C@H](Nc1nc(N)nc(NCCc2cccc(F)c2)n1)c1ccc(Br)cc1
InChIInChI=1S/C19H20BrFN6/c1-12(14-5-7-15(20)8-6-14)24-19-26-17(22)25-18(27-19)23-10-9-13-3-2-4-16(21)11-13/h2-8,11-12H,9-10H2,1H3,(H4,22,23,24,25,26,27)/t12-/m0/s1
InChIKeyZTMQQFJYCOXWLZ-LBPRGKRZSA-N
XLogP4.18
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.31
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S)-1-(4-bromophenyl)ethyl]-4-N-[2-(3-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-[(1S)-1-(4-bromophenyl)ethyl]-4-N-[2-(3-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine (CID 69022652) is 2-N-[(1S)-1-(4-bromophenyl)ethyl]-4-N-[2-(3-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-[(1S)-1-(4-bromophenyl)ethyl]-4-N-[2-(3-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-[(1S)-1-(4-bromophenyl)ethyl]-4-N-[2-(3-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine is C[C@H](Nc1nc(N)nc(NCCc2cccc(F)c2)n1)c1ccc(Br)cc1.
What is the InChIKey of 2-N-[(1S)-1-(4-bromophenyl)ethyl]-4-N-[2-(3-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is ZTMQQFJYCOXWLZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20BrFN6/c1-12(14-5-7-15(20)8-6-14)24-19-26-17(22)25-18(27-19)23-10-9-13-3-2-4-16(21)11-13/h2-8,11-12H,9-10H2,1H3,(H4,22,23,24,25,26,27)/t12-/m0/s1.
What are the key properties of 2-N-[(1S)-1-(4-bromophenyl)ethyl]-4-N-[2-(3-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine?
2-N-[(1S)-1-(4-bromophenyl)ethyl]-4-N-[2-(3-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 431.31 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S)-1-(4-bromophenyl)ethyl]-4-N-[2-(3-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 69022652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).