4-N-cyclopropyl-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C15H11F5N4O2 — CID 118905869

IUPAC4-N-cyclopropyl-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESFC1(F)Oc2ccc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)cc2O1
InChIInChI=1S/C15H11F5N4O2/c16-14(17,18)9-6-21-13(24-12(9)22-7-1-2-7)23-8-3-4-10-11(5-8)26-15(19,20)25-10/h3-7H,1-2H2,(H2,21,22,23,24)
InChIKeyACIBBWPFHYLNQW-UHFFFAOYSA-N
MW374.27 g/mol
LogP4.13
Rot. Bonds4

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

4-N-cyclopropyl-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 118905869) has the molecular formula C15H11F5N4O2 and a molecular weight of 374.27 g/mol. Its IUPAC name is 4-N-cyclopropyl-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclopropyl-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID118905869
Molecular FormulaC15H11F5N4O2
Molecular Weight374.27 g/mol
Exact Mass374.08
IUPAC Name4-N-cyclopropyl-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESFC1(F)Oc2ccc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)cc2O1
InChIInChI=1S/C15H11F5N4O2/c16-14(17,18)9-6-21-13(24-12(9)22-7-1-2-7)23-8-3-4-10-11(5-8)26-15(19,20)25-10/h3-7H,1-2H2,(H2,21,22,23,24)
InChIKeyACIBBWPFHYLNQW-UHFFFAOYSA-N
XLogP4.13
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.27
LogP ≤ 54.13
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-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclopropyl-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 118905869) is 4-N-cyclopropyl-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclopropyl-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclopropyl-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is FC1(F)Oc2ccc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)cc2O1.
What is the InChIKey of 4-N-cyclopropyl-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is ACIBBWPFHYLNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F5N4O2/c16-14(17,18)9-6-21-13(24-12(9)22-7-1-2-7)23-8-3-4-10-11(5-8)26-15(19,20)25-10/h3-7H,1-2H2,(H2,21,22,23,24).
What are the key properties of 4-N-cyclopropyl-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-cyclopropyl-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 374.27 g/mol, XLogP of 4.13, 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-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118905869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).