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

C12H9F3N4O2 — CID 118906004

IUPAC2-N-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc3c(c2)OCO3)ncc1C(F)(F)F
InChIInChI=1S/C12H9F3N4O2/c13-12(14,15)7-4-17-11(19-10(7)16)18-6-1-2-8-9(3-6)21-5-20-8/h1-4H,5H2,(H3,16,17,18,19)
InChIKeyIOJFFPCIJQNFCW-UHFFFAOYSA-N
MW298.22 g/mol
LogP2.55
Rot. Bonds2

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

2-N-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 118906004) has the molecular formula C12H9F3N4O2 and a molecular weight of 298.22 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID118906004
Molecular FormulaC12H9F3N4O2
Molecular Weight298.22 g/mol
Exact Mass298.07
IUPAC Name2-N-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc3c(c2)OCO3)ncc1C(F)(F)F
InChIInChI=1S/C12H9F3N4O2/c13-12(14,15)7-4-17-11(19-10(7)16)18-6-1-2-8-9(3-6)21-5-20-8/h1-4H,5H2,(H3,16,17,18,19)
InChIKeyIOJFFPCIJQNFCW-UHFFFAOYSA-N
XLogP2.55
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 52.55
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)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 118906004) is 2-N-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is Nc1nc(Nc2ccc3c(c2)OCO3)ncc1C(F)(F)F.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is IOJFFPCIJQNFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O2/c13-12(14,15)7-4-17-11(19-10(7)16)18-6-1-2-8-9(3-6)21-5-20-8/h1-4H,5H2,(H3,16,17,18,19).
What are the key properties of 2-N-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 298.22 g/mol, XLogP of 2.55, 2 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)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118906004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).