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

C24H17F3N4O3 — CID 118908041

IUPAC4-N-(1,3-benzodioxol-5-yl)-2-N-(3-phenoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cnc(Nc2cccc(Oc3ccccc3)c2)nc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H17F3N4O3/c25-24(26,27)19-13-28-23(31-22(19)29-16-9-10-20-21(12-16)33-14-32-20)30-15-5-4-8-18(11-15)34-17-6-2-1-3-7-17/h1-13H,14H2,(H2,28,29,30,31)
InChIKeySJAOOYUVVLXYGB-UHFFFAOYSA-N
MW466.42 g/mol
LogP6.50
Rot. Bonds6

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

4-N-(1,3-benzodioxol-5-yl)-2-N-(3-phenoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 118908041) has the molecular formula C24H17F3N4O3 and a molecular weight of 466.42 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-yl)-2-N-(3-phenoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-yl)-2-N-(3-phenoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID118908041
Molecular FormulaC24H17F3N4O3
Molecular Weight466.42 g/mol
Exact Mass466.13
IUPAC Name4-N-(1,3-benzodioxol-5-yl)-2-N-(3-phenoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cnc(Nc2cccc(Oc3ccccc3)c2)nc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H17F3N4O3/c25-24(26,27)19-13-28-23(31-22(19)29-16-9-10-20-21(12-16)33-14-32-20)30-15-5-4-8-18(11-15)34-17-6-2-1-3-7-17/h1-13H,14H2,(H2,28,29,30,31)
InChIKeySJAOOYUVVLXYGB-UHFFFAOYSA-N
XLogP6.50
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.42
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-2-N-(3-phenoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-2-N-(3-phenoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 118908041) is 4-N-(1,3-benzodioxol-5-yl)-2-N-(3-phenoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-yl)-2-N-(3-phenoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-yl)-2-N-(3-phenoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is FC(F)(F)c1cnc(Nc2cccc(Oc3ccccc3)c2)nc1Nc1ccc2c(c1)OCO2.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-yl)-2-N-(3-phenoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is SJAOOYUVVLXYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O3/c25-24(26,27)19-13-28-23(31-22(19)29-16-9-10-20-21(12-16)33-14-32-20)30-15-5-4-8-18(11-15)34-17-6-2-1-3-7-17/h1-13H,14H2,(H2,28,29,30,31).
What are the key properties of 4-N-(1,3-benzodioxol-5-yl)-2-N-(3-phenoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-5-yl)-2-N-(3-phenoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 466.42 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-yl)-2-N-(3-phenoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118908041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).