4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C19H13F5N4O2 — CID 22060377

IUPAC4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESFc1cc(Nc2ncc(F)c(Nc3ccc4c(c3)OCCO4)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H13F5N4O2/c20-11-5-10(19(22,23)24)6-13(7-11)27-18-25-9-14(21)17(28-18)26-12-1-2-15-16(8-12)30-4-3-29-15/h1-2,5-9H,3-4H2,(H2,25,26,27,28)
InChIKeyRECLMZZMVRUCRT-UHFFFAOYSA-N
MW424.33 g/mol
LogP5.03
Rot. Bonds4

About 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 22060377) has the molecular formula C19H13F5N4O2 and a molecular weight of 424.33 g/mol. Its IUPAC name is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID22060377
Molecular FormulaC19H13F5N4O2
Molecular Weight424.33 g/mol
Exact Mass424.10
IUPAC Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESFc1cc(Nc2ncc(F)c(Nc3ccc4c(c3)OCCO4)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H13F5N4O2/c20-11-5-10(19(22,23)24)6-13(7-11)27-18-25-9-14(21)17(28-18)26-12-1-2-15-16(8-12)30-4-3-29-15/h1-2,5-9H,3-4H2,(H2,25,26,27,28)
InChIKeyRECLMZZMVRUCRT-UHFFFAOYSA-N
XLogP5.03
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.33
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 22060377) is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is Fc1cc(Nc2ncc(F)c(Nc3ccc4c(c3)OCCO4)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is RECLMZZMVRUCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F5N4O2/c20-11-5-10(19(22,23)24)6-13(7-11)27-18-25-9-14(21)17(28-18)26-12-1-2-15-16(8-12)30-4-3-29-15/h1-2,5-9H,3-4H2,(H2,25,26,27,28).
What are the key properties of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 424.33 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 22060377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).