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

C18H13F3N4O2 — CID 112905579

IUPAC4-N-(1,3-benzodioxol-5-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESFC(F)(F)c1ccc(Nc2nccc(Nc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C18H13F3N4O2/c19-18(20,21)11-1-3-12(4-2-11)24-17-22-8-7-16(25-17)23-13-5-6-14-15(9-13)27-10-26-14/h1-9H,10H2,(H2,22,23,24,25)
InChIKeyJJXHQXFCSPIIGZ-UHFFFAOYSA-N
MW374.32 g/mol
LogP4.71
Rot. Bonds4

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

4-N-(1,3-benzodioxol-5-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 112905579) has the molecular formula C18H13F3N4O2 and a molecular weight of 374.32 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID112905579
Molecular FormulaC18H13F3N4O2
Molecular Weight374.32 g/mol
Exact Mass374.10
IUPAC Name4-N-(1,3-benzodioxol-5-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESFC(F)(F)c1ccc(Nc2nccc(Nc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C18H13F3N4O2/c19-18(20,21)11-1-3-12(4-2-11)24-17-22-8-7-16(25-17)23-13-5-6-14-15(9-13)27-10-26-14/h1-9H,10H2,(H2,22,23,24,25)
InChIKeyJJXHQXFCSPIIGZ-UHFFFAOYSA-N
XLogP4.71
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 112905579) is 4-N-(1,3-benzodioxol-5-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is FC(F)(F)c1ccc(Nc2nccc(Nc3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is JJXHQXFCSPIIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O2/c19-18(20,21)11-1-3-12(4-2-11)24-17-22-8-7-16(25-17)23-13-5-6-14-15(9-13)27-10-26-14/h1-9H,10H2,(H2,22,23,24,25).
What are the key properties of 4-N-(1,3-benzodioxol-5-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-5-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 374.32 g/mol, XLogP of 4.71, 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-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112905579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).