1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-6-(2-propan-2-yloxypyrimidin-5-yl)benzimidazole

C23H21F3N4O2 — CID 163208711

IUPAC1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-6-(2-propan-2-yloxypyrimidin-5-yl)benzimidazole
SMILESCc1nc2ccc(-c3cnc(OC(C)C)nc3)cc2n1Cc1c(F)cccc1OC(F)F
InChIInChI=1S/C23H21F3N4O2/c1-13(2)31-23-27-10-16(11-28-23)15-7-8-19-20(9-15)30(14(3)29-19)12-17-18(24)5-4-6-21(17)32-22(25)26/h4-11,13,22H,12H2,1-3H3
InChIKeyWYLYKPKFTYBXDW-UHFFFAOYSA-N
MW442.44 g/mol
LogP5.38
Rot. Bonds7

About 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-6-(2-propan-2-yloxypyrimidin-5-yl)benzimidazole

1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-6-(2-propan-2-yloxypyrimidin-5-yl)benzimidazole (PubChem CID 163208711) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-6-(2-propan-2-yloxypyrimidin-5-yl)benzimidazole.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-6-(2-propan-2-yloxypyrimidin-5-yl)benzimidazole
PubChem CID163208711
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Name1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-6-(2-propan-2-yloxypyrimidin-5-yl)benzimidazole
SMILESCc1nc2ccc(-c3cnc(OC(C)C)nc3)cc2n1Cc1c(F)cccc1OC(F)F
InChIInChI=1S/C23H21F3N4O2/c1-13(2)31-23-27-10-16(11-28-23)15-7-8-19-20(9-15)30(14(3)29-19)12-17-18(24)5-4-6-21(17)32-22(25)26/h4-11,13,22H,12H2,1-3H3
InChIKeyWYLYKPKFTYBXDW-UHFFFAOYSA-N
XLogP5.38
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]-1H-pyridin-2-one
CID 118108504
6-(2-cyclobutyl-4-methylpyrimidin-5-yl)-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazole
CID 118108463
3-[tert-butyl(dimethyl)silyl]oxy-3-[5-[3-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyrimidin-2-yl]-1-methylcyclobutan-1-ol
CID 140747083
2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;hydrochloride
CID 118108581
6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylbenzimidazole
CID 118108433
4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]-4-methyl-2-pyridinyl]-1,4-thiazinane 1-oxide
CID 118108478
1-[[2-(difluoromethoxy)phenyl]methyl]-6-[(6-methoxy-2-pyridinyl)methyl]-2-methylbenzimidazole
CID 118108489
6-(6-chloro-3-pyridinyl)-1-[[2-(difluoromethoxy)phenyl]methyl]-2-(methoxymethyl)benzimidazole
CID 118108486
sodium 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-6-fluoro-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]cyclohexane-1-carboxylate
CID 118108605
N-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-6-propan-2-yloxypyrazin-2-amine
CID 133484959
1-[(2-fluoro-6-propan-2-yloxyphenyl)methyl]piperidine
CID 139472444
[4-[11-(difluoromethoxy)-2,5,14,21-tetrazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]-2-fluorophenyl]-dimethylphosphane
CID 178024817

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-6-(2-propan-2-yloxypyrimidin-5-yl)benzimidazole?
The IUPAC name of 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-6-(2-propan-2-yloxypyrimidin-5-yl)benzimidazole (CID 163208711) is 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-6-(2-propan-2-yloxypyrimidin-5-yl)benzimidazole.
What is the SMILES notation for 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-6-(2-propan-2-yloxypyrimidin-5-yl)benzimidazole?
The canonical SMILES for 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-6-(2-propan-2-yloxypyrimidin-5-yl)benzimidazole is Cc1nc2ccc(-c3cnc(OC(C)C)nc3)cc2n1Cc1c(F)cccc1OC(F)F.
What is the InChIKey of 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-6-(2-propan-2-yloxypyrimidin-5-yl)benzimidazole?
The InChIKey is WYLYKPKFTYBXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c1-13(2)31-23-27-10-16(11-28-23)15-7-8-19-20(9-15)30(14(3)29-19)12-17-18(24)5-4-6-21(17)32-22(25)26/h4-11,13,22H,12H2,1-3H3.
What are the key properties of 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-6-(2-propan-2-yloxypyrimidin-5-yl)benzimidazole?
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-6-(2-propan-2-yloxypyrimidin-5-yl)benzimidazole has a molecular weight of 442.44 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-6-(2-propan-2-yloxypyrimidin-5-yl)benzimidazole is sourced from PubChem (CID 163208711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).