2-N-[4-(difluoromethoxy)phenyl]-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine

C18H14F3N7O — CID 118101997

IUPAC2-N-[4-(difluoromethoxy)phenyl]-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCc1nc2c(F)cccc2n1-c1nc(N)nc(Nc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C18H14F3N7O/c1-9-23-14-12(19)3-2-4-13(14)28(9)18-26-16(22)25-17(27-18)24-10-5-7-11(8-6-10)29-15(20)21/h2-8,15H,1H3,(H3,22,24,25,26,27)
InChIKeyKVAGSWSQSMPNSI-UHFFFAOYSA-N
MW401.35 g/mol
LogP3.59
Rot. Bonds5

About 2-N-[4-(difluoromethoxy)phenyl]-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine

2-N-[4-(difluoromethoxy)phenyl]-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 118101997) has the molecular formula C18H14F3N7O and a molecular weight of 401.35 g/mol. Its IUPAC name is 2-N-[4-(difluoromethoxy)phenyl]-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(difluoromethoxy)phenyl]-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine
PubChem CID118101997
Molecular FormulaC18H14F3N7O
Molecular Weight401.35 g/mol
Exact Mass401.12
IUPAC Name2-N-[4-(difluoromethoxy)phenyl]-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCc1nc2c(F)cccc2n1-c1nc(N)nc(Nc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C18H14F3N7O/c1-9-23-14-12(19)3-2-4-13(14)28(9)18-26-16(22)25-17(27-18)24-10-5-7-11(8-6-10)29-15(20)21/h2-8,15H,1H3,(H3,22,24,25,26,27)
InChIKeyKVAGSWSQSMPNSI-UHFFFAOYSA-N
XLogP3.59
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-N-[4-(difluoromethoxy)phenyl]-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

2-N-(4-bromophenyl)-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 118101958
2-N-[4-(difluoromethoxy)phenyl]-6-(2-methylimidazo[4,5-b]pyridin-1-yl)-1,3,5-triazine-2,4-diamine
CID 118101987
6-(6-bromo-2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(difluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 118095518
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
1-[4-(difluoromethoxy)phenyl]-4-fluorobenzimidazol-2-amine
CID 60789832
6-(2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 77050703
6-(6-fluoro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 118102090
4-N-(4-chlorophenyl)-2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]pyrimidine-4,6-diamine;2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 163578562
6-(5-fluoro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 118102023
6-(2-cyclopropylbenzimidazol-1-yl)-2-N-[4-(difluoromethoxy)-3-fluorophenyl]-1,3,5-triazine-2,4-diamine
CID 118095548
2-N-(4-chlorophenyl)-6-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 118101930

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(difluoromethoxy)phenyl]-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[4-(difluoromethoxy)phenyl]-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine (CID 118101997) is 2-N-[4-(difluoromethoxy)phenyl]-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(difluoromethoxy)phenyl]-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[4-(difluoromethoxy)phenyl]-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine is Cc1nc2c(F)cccc2n1-c1nc(N)nc(Nc2ccc(OC(F)F)cc2)n1.
What is the InChIKey of 2-N-[4-(difluoromethoxy)phenyl]-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is KVAGSWSQSMPNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N7O/c1-9-23-14-12(19)3-2-4-13(14)28(9)18-26-16(22)25-17(27-18)24-10-5-7-11(8-6-10)29-15(20)21/h2-8,15H,1H3,(H3,22,24,25,26,27).
What are the key properties of 2-N-[4-(difluoromethoxy)phenyl]-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine?
2-N-[4-(difluoromethoxy)phenyl]-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 401.35 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(difluoromethoxy)phenyl]-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 118101997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).