5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-[(2,6-difluorophenyl)methoxy]pyrimidine

C19H12F4N2O3 — CID 71105441

IUPAC5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-[(2,6-difluorophenyl)methoxy]pyrimidine
SMILESCc1cc2c(cc1-c1cnc(OCc3c(F)cccc3F)nc1)OC(F)(F)O2
InChIInChI=1S/C19H12F4N2O3/c1-10-5-16-17(28-19(22,23)27-16)6-12(10)11-7-24-18(25-8-11)26-9-13-14(20)3-2-4-15(13)21/h2-8H,9H2,1H3
InChIKeyBVBTTYJJWXEFLO-UHFFFAOYSA-N
MW392.31 g/mol
LogP4.63
Rot. Bonds4

About 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-[(2,6-difluorophenyl)methoxy]pyrimidine

5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-[(2,6-difluorophenyl)methoxy]pyrimidine (PubChem CID 71105441) has the molecular formula C19H12F4N2O3 and a molecular weight of 392.31 g/mol. Its IUPAC name is 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-[(2,6-difluorophenyl)methoxy]pyrimidine.

Molecular Properties

Compound Name5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-[(2,6-difluorophenyl)methoxy]pyrimidine
PubChem CID71105441
Molecular FormulaC19H12F4N2O3
Molecular Weight392.31 g/mol
Exact Mass392.08
IUPAC Name5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-[(2,6-difluorophenyl)methoxy]pyrimidine
SMILESCc1cc2c(cc1-c1cnc(OCc3c(F)cccc3F)nc1)OC(F)(F)O2
InChIInChI=1S/C19H12F4N2O3/c1-10-5-16-17(28-19(22,23)27-16)6-12(10)11-7-24-18(25-8-11)26-9-13-14(20)3-2-4-15(13)21/h2-8H,9H2,1H3
InChIKeyBVBTTYJJWXEFLO-UHFFFAOYSA-N
XLogP4.63
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.31
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-[(2,6-difluorophenyl)methoxy]pyrimidine?
The IUPAC name of 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-[(2,6-difluorophenyl)methoxy]pyrimidine (CID 71105441) is 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-[(2,6-difluorophenyl)methoxy]pyrimidine.
What is the SMILES notation for 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-[(2,6-difluorophenyl)methoxy]pyrimidine?
The canonical SMILES for 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-[(2,6-difluorophenyl)methoxy]pyrimidine is Cc1cc2c(cc1-c1cnc(OCc3c(F)cccc3F)nc1)OC(F)(F)O2.
What is the InChIKey of 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-[(2,6-difluorophenyl)methoxy]pyrimidine?
The InChIKey is BVBTTYJJWXEFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F4N2O3/c1-10-5-16-17(28-19(22,23)27-16)6-12(10)11-7-24-18(25-8-11)26-9-13-14(20)3-2-4-15(13)21/h2-8H,9H2,1H3.
What are the key properties of 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-[(2,6-difluorophenyl)methoxy]pyrimidine?
5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-[(2,6-difluorophenyl)methoxy]pyrimidine has a molecular weight of 392.31 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-[(2,6-difluorophenyl)methoxy]pyrimidine is sourced from PubChem (CID 71105441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).