4-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-N-(3,5-dimorpholin-4-ylphenyl)pyrimidine-2,4-diamine

C25H26F2N6O4 — CID 66931193

IUPAC4-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-N-(3,5-dimorpholin-4-ylphenyl)pyrimidine-2,4-diamine
SMILESFC1(F)Oc2cccc(Nc3ccnc(Nc4cc(N5CCOCC5)cc(N5CCOCC5)c4)n3)c2O1
InChIInChI=1S/C25H26F2N6O4/c26-25(27)36-21-3-1-2-20(23(21)37-25)30-22-4-5-28-24(31-22)29-17-14-18(32-6-10-34-11-7-32)16-19(15-17)33-8-12-35-13-9-33/h1-5,14-16H,6-13H2,(H2,28,29,30,31)
InChIKeyFMXOJPLUROYUJQ-UHFFFAOYSA-N
MW512.52 g/mol
LogP3.96
Rot. Bonds6

About 4-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-N-(3,5-dimorpholin-4-ylphenyl)pyrimidine-2,4-diamine

4-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-N-(3,5-dimorpholin-4-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 66931193) has the molecular formula C25H26F2N6O4 and a molecular weight of 512.52 g/mol. Its IUPAC name is 4-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-N-(3,5-dimorpholin-4-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-N-(3,5-dimorpholin-4-ylphenyl)pyrimidine-2,4-diamine
PubChem CID66931193
Molecular FormulaC25H26F2N6O4
Molecular Weight512.52 g/mol
Exact Mass512.20
IUPAC Name4-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-N-(3,5-dimorpholin-4-ylphenyl)pyrimidine-2,4-diamine
SMILESFC1(F)Oc2cccc(Nc3ccnc(Nc4cc(N5CCOCC5)cc(N5CCOCC5)c4)n3)c2O1
InChIInChI=1S/C25H26F2N6O4/c26-25(27)36-21-3-1-2-20(23(21)37-25)30-22-4-5-28-24(31-22)29-17-14-18(32-6-10-34-11-7-32)16-19(15-17)33-8-12-35-13-9-33/h1-5,14-16H,6-13H2,(H2,28,29,30,31)
InChIKeyFMXOJPLUROYUJQ-UHFFFAOYSA-N
XLogP3.96
TPSA93.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-N-(3,5-dimorpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-N-(3,5-dimorpholin-4-ylphenyl)pyrimidine-2,4-diamine (CID 66931193) is 4-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-N-(3,5-dimorpholin-4-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-N-(3,5-dimorpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-N-(3,5-dimorpholin-4-ylphenyl)pyrimidine-2,4-diamine is FC1(F)Oc2cccc(Nc3ccnc(Nc4cc(N5CCOCC5)cc(N5CCOCC5)c4)n3)c2O1.
What is the InChIKey of 4-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-N-(3,5-dimorpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is FMXOJPLUROYUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O4/c26-25(27)36-21-3-1-2-20(23(21)37-25)30-22-4-5-28-24(31-22)29-17-14-18(32-6-10-34-11-7-32)16-19(15-17)33-8-12-35-13-9-33/h1-5,14-16H,6-13H2,(H2,28,29,30,31).
What are the key properties of 4-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-N-(3,5-dimorpholin-4-ylphenyl)pyrimidine-2,4-diamine?
4-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-N-(3,5-dimorpholin-4-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 512.52 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-N-(3,5-dimorpholin-4-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 66931193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).