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

C19H13F3N4O4 — CID 118905862

IUPAC2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cnc(Nc2ccc3c(c2)OCO3)nc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H13F3N4O4/c20-19(21,22)12-7-23-18(25-11-2-4-14-16(6-11)30-9-28-14)26-17(12)24-10-1-3-13-15(5-10)29-8-27-13/h1-7H,8-9H2,(H2,23,24,25,26)
InChIKeyOZZHIGXRJGFYLN-UHFFFAOYSA-N
MW418.33 g/mol
LogP4.44
Rot. Bonds4

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

2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 118905862) has the molecular formula C19H13F3N4O4 and a molecular weight of 418.33 g/mol. Its IUPAC name is 2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID118905862
Molecular FormulaC19H13F3N4O4
Molecular Weight418.33 g/mol
Exact Mass418.09
IUPAC Name2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cnc(Nc2ccc3c(c2)OCO3)nc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H13F3N4O4/c20-19(21,22)12-7-23-18(25-11-2-4-14-16(6-11)30-9-28-14)26-17(12)24-10-1-3-13-15(5-10)29-8-27-13/h1-7H,8-9H2,(H2,23,24,25,26)
InChIKeyOZZHIGXRJGFYLN-UHFFFAOYSA-N
XLogP4.44
TPSA86.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 118905862) is 2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is FC(F)(F)c1cnc(Nc2ccc3c(c2)OCO3)nc1Nc1ccc2c(c1)OCO2.
What is the InChIKey of 2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is OZZHIGXRJGFYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O4/c20-19(21,22)12-7-23-18(25-11-2-4-14-16(6-11)30-9-28-14)26-17(12)24-10-1-3-13-15(5-10)29-8-27-13/h1-7H,8-9H2,(H2,23,24,25,26).
What are the key properties of 2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 418.33 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118905862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).