2-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine

C20H16FN3O4 — CID 68921096

IUPAC2-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine
SMILESCN(c1ccc2c(c1)OCCO2)c1nc(-c2ccc3c(c2)OCO3)ncc1F
InChIInChI=1S/C20H16FN3O4/c1-24(13-3-5-15-18(9-13)26-7-6-25-15)20-14(21)10-22-19(23-20)12-2-4-16-17(8-12)28-11-27-16/h2-5,8-10H,6-7,11H2,1H3
InChIKeyHFXAJQBJLYLKQE-UHFFFAOYSA-N
MW381.36 g/mol
LogP3.55
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine

2-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine (PubChem CID 68921096) has the molecular formula C20H16FN3O4 and a molecular weight of 381.36 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine
PubChem CID68921096
Molecular FormulaC20H16FN3O4
Molecular Weight381.36 g/mol
Exact Mass381.11
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine
SMILESCN(c1ccc2c(c1)OCCO2)c1nc(-c2ccc3c(c2)OCO3)ncc1F
InChIInChI=1S/C20H16FN3O4/c1-24(13-3-5-15-18(9-13)26-7-6-25-15)20-14(21)10-22-19(23-20)12-2-4-16-17(8-12)28-11-27-16/h2-5,8-10H,6-7,11H2,1H3
InChIKeyHFXAJQBJLYLKQE-UHFFFAOYSA-N
XLogP3.55
TPSA65.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine (CID 68921096) is 2-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine is CN(c1ccc2c(c1)OCCO2)c1nc(-c2ccc3c(c2)OCO3)ncc1F.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine?
The InChIKey is HFXAJQBJLYLKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O4/c1-24(13-3-5-15-18(9-13)26-7-6-25-15)20-14(21)10-22-19(23-20)12-2-4-16-17(8-12)28-11-27-16/h2-5,8-10H,6-7,11H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine?
2-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine has a molecular weight of 381.36 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine is sourced from PubChem (CID 68921096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).