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

C19H14F4N4O2 — CID 22060234

IUPAC4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESFc1cnc(Nc2cccc(C(F)(F)F)c2)nc1Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H14F4N4O2/c20-14-10-24-18(26-12-3-1-2-11(8-12)19(21,22)23)27-17(14)25-13-4-5-15-16(9-13)29-7-6-28-15/h1-5,8-10H,6-7H2,(H2,24,25,26,27)
InChIKeyFWMXQMFMPRNWNQ-UHFFFAOYSA-N
MW406.34 g/mol
LogP4.89
Rot. Bonds4

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

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 22060234) has the molecular formula C19H14F4N4O2 and a molecular weight of 406.34 g/mol. Its IUPAC name is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID22060234
Molecular FormulaC19H14F4N4O2
Molecular Weight406.34 g/mol
Exact Mass406.11
IUPAC Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESFc1cnc(Nc2cccc(C(F)(F)F)c2)nc1Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H14F4N4O2/c20-14-10-24-18(26-12-3-1-2-11(8-12)19(21,22)23)27-17(14)25-13-4-5-15-16(9-13)29-7-6-28-15/h1-5,8-10H,6-7H2,(H2,24,25,26,27)
InChIKeyFWMXQMFMPRNWNQ-UHFFFAOYSA-N
XLogP4.89
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 54.89
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-(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-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 22060234) is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-(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-(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-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is Fc1cnc(Nc2cccc(C(F)(F)F)c2)nc1Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is FWMXQMFMPRNWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N4O2/c20-14-10-24-18(26-12-3-1-2-11(8-12)19(21,22)23)27-17(14)25-13-4-5-15-16(9-13)29-7-6-28-15/h1-5,8-10H,6-7H2,(H2,24,25,26,27).
What are the key properties of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 406.34 g/mol, XLogP of 4.89, 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-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 22060234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).