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

C20H17F3N6O — CID 74767021

IUPAC4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine
SMILESCCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C20H17F3N6O/c1-2-15-26-13-5-3-4-6-14(13)29(15)20-27-17(24)16(21)18(28-20)25-11-7-9-12(10-8-11)30-19(22)23/h3-10,19H,2H2,1H3,(H3,24,25,27,28)
InChIKeyKXCVLZCDBIEXRL-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.44
Rot. Bonds6

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

4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine (PubChem CID 74767021) has the molecular formula C20H17F3N6O and a molecular weight of 414.39 g/mol. Its IUPAC name is 4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine
PubChem CID74767021
Molecular FormulaC20H17F3N6O
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC Name4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine
SMILESCCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C20H17F3N6O/c1-2-15-26-13-5-3-4-6-14(13)29(15)20-27-17(24)16(21)18(28-20)25-11-7-9-12(10-8-11)30-19(22)23/h3-10,19H,2H2,1H3,(H3,24,25,27,28)
InChIKeyKXCVLZCDBIEXRL-UHFFFAOYSA-N
XLogP4.44
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.44
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-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine?
The IUPAC name of 4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine (CID 74767021) is 4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine is CCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)F)cc2)n1.
What is the InChIKey of 4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine?
The InChIKey is KXCVLZCDBIEXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O/c1-2-15-26-13-5-3-4-6-14(13)29(15)20-27-17(24)16(21)18(28-20)25-11-7-9-12(10-8-11)30-19(22)23/h3-10,19H,2H2,1H3,(H3,24,25,27,28).
What are the key properties of 4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine?
4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine has a molecular weight of 414.39 g/mol, XLogP of 4.44, 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-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine is sourced from PubChem (CID 74767021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).