2-N-(4-bromophenyl)-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine

C17H13BrFN7 — CID 118101958

IUPAC2-N-(4-bromophenyl)-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCc1nc2c(F)cccc2n1-c1nc(N)nc(Nc2ccc(Br)cc2)n1
InChIInChI=1S/C17H13BrFN7/c1-9-21-14-12(19)3-2-4-13(14)26(9)17-24-15(20)23-16(25-17)22-11-7-5-10(18)6-8-11/h2-8H,1H3,(H3,20,22,23,24,25)
InChIKeyWTZVGEIPEYIFDN-UHFFFAOYSA-N
MW414.24 g/mol
LogP3.75
Rot. Bonds3

About 2-N-(4-bromophenyl)-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine

2-N-(4-bromophenyl)-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 118101958) has the molecular formula C17H13BrFN7 and a molecular weight of 414.24 g/mol. Its IUPAC name is 2-N-(4-bromophenyl)-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-bromophenyl)-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine
PubChem CID118101958
Molecular FormulaC17H13BrFN7
Molecular Weight414.24 g/mol
Exact Mass413.04
IUPAC Name2-N-(4-bromophenyl)-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCc1nc2c(F)cccc2n1-c1nc(N)nc(Nc2ccc(Br)cc2)n1
InChIInChI=1S/C17H13BrFN7/c1-9-21-14-12(19)3-2-4-13(14)26(9)17-24-15(20)23-16(25-17)22-11-7-5-10(18)6-8-11/h2-8H,1H3,(H3,20,22,23,24,25)
InChIKeyWTZVGEIPEYIFDN-UHFFFAOYSA-N
XLogP3.75
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.24
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromophenyl)-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(4-bromophenyl)-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine (CID 118101958) is 2-N-(4-bromophenyl)-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(4-bromophenyl)-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(4-bromophenyl)-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine is Cc1nc2c(F)cccc2n1-c1nc(N)nc(Nc2ccc(Br)cc2)n1.
What is the InChIKey of 2-N-(4-bromophenyl)-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is WTZVGEIPEYIFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN7/c1-9-21-14-12(19)3-2-4-13(14)26(9)17-24-15(20)23-16(25-17)22-11-7-5-10(18)6-8-11/h2-8H,1H3,(H3,20,22,23,24,25).
What are the key properties of 2-N-(4-bromophenyl)-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine?
2-N-(4-bromophenyl)-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 414.24 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-bromophenyl)-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 118101958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).