2-N-(4-chlorophenyl)-6-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine

C18H14ClF2N7 — CID 118101930

IUPAC2-N-(4-chlorophenyl)-6-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCCc1nc2c(F)cc(F)cc2n1-c1nc(N)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H14ClF2N7/c1-2-14-24-15-12(21)7-10(20)8-13(15)28(14)18-26-16(22)25-17(27-18)23-11-5-3-9(19)4-6-11/h3-8H,2H2,1H3,(H3,22,23,25,26,27)
InChIKeyAVGHBMGIBQCETP-UHFFFAOYSA-N
MW401.81 g/mol
LogP4.03
Rot. Bonds4

About 2-N-(4-chlorophenyl)-6-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine

2-N-(4-chlorophenyl)-6-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 118101930) has the molecular formula C18H14ClF2N7 and a molecular weight of 401.81 g/mol. Its IUPAC name is 2-N-(4-chlorophenyl)-6-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-chlorophenyl)-6-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine
PubChem CID118101930
Molecular FormulaC18H14ClF2N7
Molecular Weight401.81 g/mol
Exact Mass401.10
IUPAC Name2-N-(4-chlorophenyl)-6-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCCc1nc2c(F)cc(F)cc2n1-c1nc(N)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H14ClF2N7/c1-2-14-24-15-12(21)7-10(20)8-13(15)28(14)18-26-16(22)25-17(27-18)23-11-5-3-9(19)4-6-11/h3-8H,2H2,1H3,(H3,22,23,25,26,27)
InChIKeyAVGHBMGIBQCETP-UHFFFAOYSA-N
XLogP4.03
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.81
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4,6-difluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 118102068
6-(4,6-difluoro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 118095559
2-N-(4-chloro-3-fluorophenyl)-6-(2-ethylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 118095434
6-(2-ethyl-5-fluorobenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 118095453
4-N-(4-chlorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine
CID 90177222
2-N-(4-bromophenyl)-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 118101958
6-(6-fluoro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 118102090
6-(5-fluoro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 118102023
4-N-(4-chlorophenyl)-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine
CID 80760537
4-N-[4-(difluoromethoxy)-3-fluorophenyl]-2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)-3-fluorophenyl]-2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;2-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 157467312
2-N-[4-(difluoromethoxy)phenyl]-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 118101997
6-ethyl-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 142393995

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chlorophenyl)-6-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(4-chlorophenyl)-6-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine (CID 118101930) is 2-N-(4-chlorophenyl)-6-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(4-chlorophenyl)-6-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(4-chlorophenyl)-6-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine is CCc1nc2c(F)cc(F)cc2n1-c1nc(N)nc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-N-(4-chlorophenyl)-6-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is AVGHBMGIBQCETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF2N7/c1-2-14-24-15-12(21)7-10(20)8-13(15)28(14)18-26-16(22)25-17(27-18)23-11-5-3-9(19)4-6-11/h3-8H,2H2,1H3,(H3,22,23,25,26,27).
What are the key properties of 2-N-(4-chlorophenyl)-6-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine?
2-N-(4-chlorophenyl)-6-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 401.81 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chlorophenyl)-6-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 118101930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).