4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine

C18H12F3N3O2 — CID 46926516

IUPAC4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESFC(F)(F)c1cccc(Nc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C18H12F3N3O2/c19-18(20,21)12-2-1-3-13(9-12)23-17-22-7-6-14(24-17)11-4-5-15-16(8-11)26-10-25-15/h1-9H,10H2,(H,22,23,24)
InChIKeyKNLSVEADBVICIJ-UHFFFAOYSA-N
MW359.31 g/mol
LogP4.63
Rot. Bonds3

About 4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine

4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 46926516) has the molecular formula C18H12F3N3O2 and a molecular weight of 359.31 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID46926516
Molecular FormulaC18H12F3N3O2
Molecular Weight359.31 g/mol
Exact Mass359.09
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESFC(F)(F)c1cccc(Nc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C18H12F3N3O2/c19-18(20,21)12-2-1-3-13(9-12)23-17-22-7-6-14(24-17)11-4-5-15-16(8-11)26-10-25-15/h1-9H,10H2,(H,22,23,24)
InChIKeyKNLSVEADBVICIJ-UHFFFAOYSA-N
XLogP4.63
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 46926516) is 4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine is FC(F)(F)c1cccc(Nc2nccc(-c3ccc4c(c3)OCO4)n2)c1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is KNLSVEADBVICIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O2/c19-18(20,21)12-2-1-3-13(9-12)23-17-22-7-6-14(24-17)11-4-5-15-16(8-11)26-10-25-15/h1-9H,10H2,(H,22,23,24).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 359.31 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 46926516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).