4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethyl-6-fluorobenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine

C20H16F4N6O — CID 90178095

IUPAC4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethyl-6-fluorobenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine
SMILESCCc1nc2ccc(F)cc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C20H16F4N6O/c1-2-15-27-13-8-3-10(21)9-14(13)30(15)20-28-17(25)16(22)18(29-20)26-11-4-6-12(7-5-11)31-19(23)24/h3-9,19H,2H2,1H3,(H3,25,26,28,29)
InChIKeyYEGULBHTVJTZKW-UHFFFAOYSA-N
MW432.38 g/mol
LogP4.58
Rot. Bonds6

About 4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethyl-6-fluorobenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine

4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethyl-6-fluorobenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine (PubChem CID 90178095) has the molecular formula C20H16F4N6O and a molecular weight of 432.38 g/mol. Its IUPAC name is 4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethyl-6-fluorobenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethyl-6-fluorobenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine
PubChem CID90178095
Molecular FormulaC20H16F4N6O
Molecular Weight432.38 g/mol
Exact Mass432.13
IUPAC Name4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethyl-6-fluorobenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine
SMILESCCc1nc2ccc(F)cc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C20H16F4N6O/c1-2-15-27-13-8-3-10(21)9-14(13)30(15)20-28-17(25)16(22)18(29-20)26-11-4-6-12(7-5-11)31-19(23)24/h3-9,19H,2H2,1H3,(H3,25,26,28,29)
InChIKeyYEGULBHTVJTZKW-UHFFFAOYSA-N
XLogP4.58
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethyl-6-fluorobenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine?
The IUPAC name of 4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethyl-6-fluorobenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine (CID 90178095) is 4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethyl-6-fluorobenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethyl-6-fluorobenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethyl-6-fluorobenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine is CCc1nc2ccc(F)cc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)F)cc2)n1.
What is the InChIKey of 4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethyl-6-fluorobenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine?
The InChIKey is YEGULBHTVJTZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N6O/c1-2-15-27-13-8-3-10(21)9-14(13)30(15)20-28-17(25)16(22)18(29-20)26-11-4-6-12(7-5-11)31-19(23)24/h3-9,19H,2H2,1H3,(H3,25,26,28,29).
What are the key properties of 4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethyl-6-fluorobenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine?
4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethyl-6-fluorobenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine has a molecular weight of 432.38 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethyl-6-fluorobenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine is sourced from PubChem (CID 90178095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).