4-N-cyclopropyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C16H15F3N4O2 — CID 118908110

IUPAC4-N-cyclopropyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cnc(Nc2ccc3c(c2)OCCO3)nc1NC1CC1
InChIInChI=1S/C16H15F3N4O2/c17-16(18,19)11-8-20-15(23-14(11)21-9-1-2-9)22-10-3-4-12-13(7-10)25-6-5-24-12/h3-4,7-9H,1-2,5-6H2,(H2,20,21,22,23)
InChIKeyPIXMXXAIRNOCBS-UHFFFAOYSA-N
MW352.32 g/mol
LogP3.58
Rot. Bonds4

About 4-N-cyclopropyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-cyclopropyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 118908110) has the molecular formula C16H15F3N4O2 and a molecular weight of 352.32 g/mol. Its IUPAC name is 4-N-cyclopropyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclopropyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID118908110
Molecular FormulaC16H15F3N4O2
Molecular Weight352.32 g/mol
Exact Mass352.11
IUPAC Name4-N-cyclopropyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cnc(Nc2ccc3c(c2)OCCO3)nc1NC1CC1
InChIInChI=1S/C16H15F3N4O2/c17-16(18,19)11-8-20-15(23-14(11)21-9-1-2-9)22-10-3-4-12-13(7-10)25-6-5-24-12/h3-4,7-9H,1-2,5-6H2,(H2,20,21,22,23)
InChIKeyPIXMXXAIRNOCBS-UHFFFAOYSA-N
XLogP3.58
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclopropyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 118908110) is 4-N-cyclopropyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclopropyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclopropyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is FC(F)(F)c1cnc(Nc2ccc3c(c2)OCCO3)nc1NC1CC1.
What is the InChIKey of 4-N-cyclopropyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is PIXMXXAIRNOCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2/c17-16(18,19)11-8-20-15(23-14(11)21-9-1-2-9)22-10-3-4-12-13(7-10)25-6-5-24-12/h3-4,7-9H,1-2,5-6H2,(H2,20,21,22,23).
What are the key properties of 4-N-cyclopropyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-cyclopropyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 352.32 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopropyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118908110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).