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

C19H11F7N4O2 — CID 118908153

IUPAC4-N-(1,3-benzodioxol-5-yl)-2-N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESFc1c(Nc2ncc(C(F)(F)F)c(Nc3ccc4c(c3)OCO4)n2)cccc1C(F)(F)F
InChIInChI=1S/C19H11F7N4O2/c20-15-10(18(21,22)23)2-1-3-12(15)29-17-27-7-11(19(24,25)26)16(30-17)28-9-4-5-13-14(6-9)32-8-31-13/h1-7H,8H2,(H2,27,28,29,30)
InChIKeyKOVAVVMMNFDQIP-UHFFFAOYSA-N
MW460.31 g/mol
LogP5.87
Rot. Bonds4

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

4-N-(1,3-benzodioxol-5-yl)-2-N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 118908153) has the molecular formula C19H11F7N4O2 and a molecular weight of 460.31 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-yl)-2-N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-yl)-2-N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID118908153
Molecular FormulaC19H11F7N4O2
Molecular Weight460.31 g/mol
Exact Mass460.08
IUPAC Name4-N-(1,3-benzodioxol-5-yl)-2-N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESFc1c(Nc2ncc(C(F)(F)F)c(Nc3ccc4c(c3)OCO4)n2)cccc1C(F)(F)F
InChIInChI=1S/C19H11F7N4O2/c20-15-10(18(21,22)23)2-1-3-12(15)29-17-27-7-11(19(24,25)26)16(30-17)28-9-4-5-13-14(6-9)32-8-31-13/h1-7H,8H2,(H2,27,28,29,30)
InChIKeyKOVAVVMMNFDQIP-UHFFFAOYSA-N
XLogP5.87
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.31
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-N-(1,3-benzodioxol-5-yl)-2-N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-2-N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-2-N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 118908153) is 4-N-(1,3-benzodioxol-5-yl)-2-N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-yl)-2-N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-yl)-2-N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is Fc1c(Nc2ncc(C(F)(F)F)c(Nc3ccc4c(c3)OCO4)n2)cccc1C(F)(F)F.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-yl)-2-N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is KOVAVVMMNFDQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F7N4O2/c20-15-10(18(21,22)23)2-1-3-12(15)29-17-27-7-11(19(24,25)26)16(30-17)28-9-4-5-13-14(6-9)32-8-31-13/h1-7H,8H2,(H2,27,28,29,30).
What are the key properties of 4-N-(1,3-benzodioxol-5-yl)-2-N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-5-yl)-2-N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 460.31 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-yl)-2-N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118908153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).