5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyrimidin-2-amine

C19H13F4N3O2 — CID 71086606

IUPAC5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyrimidin-2-amine
SMILESCc1cc2c(cc1-c1cnc(NCc3c(F)cccc3F)nc1)OC(F)(F)O2
InChIInChI=1S/C19H13F4N3O2/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,(H,24,25,26)
InChIKeyQULPSNYDZVYBKP-UHFFFAOYSA-N
MW391.32 g/mol
LogP4.66
Rot. Bonds4

About 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyrimidin-2-amine

5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyrimidin-2-amine (PubChem CID 71086606) has the molecular formula C19H13F4N3O2 and a molecular weight of 391.32 g/mol. Its IUPAC name is 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyrimidin-2-amine
PubChem CID71086606
Molecular FormulaC19H13F4N3O2
Molecular Weight391.32 g/mol
Exact Mass391.09
IUPAC Name5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyrimidin-2-amine
SMILESCc1cc2c(cc1-c1cnc(NCc3c(F)cccc3F)nc1)OC(F)(F)O2
InChIInChI=1S/C19H13F4N3O2/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,(H,24,25,26)
InChIKeyQULPSNYDZVYBKP-UHFFFAOYSA-N
XLogP4.66
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 54.66
H-Bond Donors ≤ 51
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)-N-[(2,6-difluorophenyl)methyl]pyrimidin-2-amine?
The IUPAC name of 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyrimidin-2-amine (CID 71086606) is 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyrimidin-2-amine?
The canonical SMILES for 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyrimidin-2-amine is Cc1cc2c(cc1-c1cnc(NCc3c(F)cccc3F)nc1)OC(F)(F)O2.
What is the InChIKey of 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyrimidin-2-amine?
The InChIKey is QULPSNYDZVYBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N3O2/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,(H,24,25,26).
What are the key properties of 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyrimidin-2-amine?
5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyrimidin-2-amine has a molecular weight of 391.32 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 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)-N-[(2,6-difluorophenyl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 71086606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).