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

C15H13F3N4O2 — CID 118906116

IUPAC2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cnc(Nc2ccc3c(c2)OCO3)nc1NC1CC1
InChIInChI=1S/C15H13F3N4O2/c16-15(17,18)10-6-19-14(22-13(10)20-8-1-2-8)21-9-3-4-11-12(5-9)24-7-23-11/h3-6,8H,1-2,7H2,(H2,19,20,21,22)
InChIKeyOQZYXPQQYVKTSZ-UHFFFAOYSA-N
MW338.29 g/mol
LogP3.54
Rot. Bonds4

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

2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 118906116) has the molecular formula C15H13F3N4O2 and a molecular weight of 338.29 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID118906116
Molecular FormulaC15H13F3N4O2
Molecular Weight338.29 g/mol
Exact Mass338.10
IUPAC Name2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cnc(Nc2ccc3c(c2)OCO3)nc1NC1CC1
InChIInChI=1S/C15H13F3N4O2/c16-15(17,18)10-6-19-14(22-13(10)20-8-1-2-8)21-9-3-4-11-12(5-9)24-7-23-11/h3-6,8H,1-2,7H2,(H2,19,20,21,22)
InChIKeyOQZYXPQQYVKTSZ-UHFFFAOYSA-N
XLogP3.54
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 118906116) is 2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is FC(F)(F)c1cnc(Nc2ccc3c(c2)OCO3)nc1NC1CC1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is OQZYXPQQYVKTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O2/c16-15(17,18)10-6-19-14(22-13(10)20-8-1-2-8)21-9-3-4-11-12(5-9)24-7-23-11/h3-6,8H,1-2,7H2,(H2,19,20,21,22).
What are the key properties of 2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 338.29 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118906116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).