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

C19H12ClF3N2O3 — CID 71105443

IUPAC2-[(2-chloro-6-fluorophenyl)methoxy]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrimidine
SMILESCc1cc2c(cc1-c1cnc(OCc3c(F)cccc3Cl)nc1)OC(F)(F)O2
InChIInChI=1S/C19H12ClF3N2O3/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
InChIKeyDISKBJQZHVUTRK-UHFFFAOYSA-N
MW408.76 g/mol
LogP5.15
Rot. Bonds4

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

2-[(2-chloro-6-fluorophenyl)methoxy]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrimidine (PubChem CID 71105443) has the molecular formula C19H12ClF3N2O3 and a molecular weight of 408.76 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methoxy]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrimidine.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methoxy]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrimidine
PubChem CID71105443
Molecular FormulaC19H12ClF3N2O3
Molecular Weight408.76 g/mol
Exact Mass408.05
IUPAC Name2-[(2-chloro-6-fluorophenyl)methoxy]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrimidine
SMILESCc1cc2c(cc1-c1cnc(OCc3c(F)cccc3Cl)nc1)OC(F)(F)O2
InChIInChI=1S/C19H12ClF3N2O3/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
InChIKeyDISKBJQZHVUTRK-UHFFFAOYSA-N
XLogP5.15
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.76
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ML315
CID 46926514
5-(1,3-benzodioxol-5-yl)-N-benzylpyrimidin-4-amine
CID 3232595
4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine
CID 46172968
5-(1,3-benzodioxol-5-yl)-N-[(3,4-dichlorophenyl)methyl]pyrimidin-4-amine
CID 46926520
4-[1,3-Benzodioxol-5-ylmethyl-[3-(4-chlorophenyl)propyl]amino]-5-fluoropyrimidine-2-carbonitrile
CID 137662313
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]pyridin-2-amine
CID 71086592
N-(2,6-difluoro-4-methoxybenzyl)-5-(2,2-difluoro-6-methylbenzo[d][1,3]dioxol-5-yl)pyrimidin-2-amine
CID 71086596
5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyrimidin-2-amine
CID 71086606
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine
CID 71086607
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-chloro-3-fluorophenyl)methyl]pyridin-2-amine
CID 71086621
5-(2,2-Difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-[(2,6-difluorophenyl)methoxy]pyrimidine
CID 71105441
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-chloro-4-fluorophenyl)methyl]pyridin-2-amine
CID 71105448

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methoxy]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrimidine?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methoxy]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrimidine (CID 71105443) is 2-[(2-chloro-6-fluorophenyl)methoxy]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrimidine.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methoxy]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrimidine?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methoxy]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrimidine is Cc1cc2c(cc1-c1cnc(OCc3c(F)cccc3Cl)nc1)OC(F)(F)O2.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methoxy]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrimidine?
The InChIKey is DISKBJQZHVUTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N2O3/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 2-[(2-chloro-6-fluorophenyl)methoxy]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrimidine?
2-[(2-chloro-6-fluorophenyl)methoxy]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrimidine has a molecular weight of 408.76 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methoxy]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrimidine is sourced from PubChem (CID 71105443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).