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

C20H17F3N4O2 — CID 118908051

IUPAC4-N-(1,3-benzodioxol-5-yl)-2-N-(3,4-dimethylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4c(c3)OCO4)n2)cc1C
InChIInChI=1S/C20H17F3N4O2/c1-11-3-4-13(7-12(11)2)26-19-24-9-15(20(21,22)23)18(27-19)25-14-5-6-16-17(8-14)29-10-28-16/h3-9H,10H2,1-2H3,(H2,24,25,26,27)
InChIKeyIKYUOFOLQPOPKK-UHFFFAOYSA-N
MW402.38 g/mol
LogP5.33
Rot. Bonds4

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

4-N-(1,3-benzodioxol-5-yl)-2-N-(3,4-dimethylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 118908051) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-yl)-2-N-(3,4-dimethylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-yl)-2-N-(3,4-dimethylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID118908051
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name4-N-(1,3-benzodioxol-5-yl)-2-N-(3,4-dimethylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4c(c3)OCO4)n2)cc1C
InChIInChI=1S/C20H17F3N4O2/c1-11-3-4-13(7-12(11)2)26-19-24-9-15(20(21,22)23)18(27-19)25-14-5-6-16-17(8-14)29-10-28-16/h3-9H,10H2,1-2H3,(H2,24,25,26,27)
InChIKeyIKYUOFOLQPOPKK-UHFFFAOYSA-N
XLogP5.33
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.38
LogP ≤ 55.33
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-(3,4-dimethylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-2-N-(3,4-dimethylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 118908051) is 4-N-(1,3-benzodioxol-5-yl)-2-N-(3,4-dimethylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-yl)-2-N-(3,4-dimethylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-yl)-2-N-(3,4-dimethylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4c(c3)OCO4)n2)cc1C.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-yl)-2-N-(3,4-dimethylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is IKYUOFOLQPOPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c1-11-3-4-13(7-12(11)2)26-19-24-9-15(20(21,22)23)18(27-19)25-14-5-6-16-17(8-14)29-10-28-16/h3-9H,10H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 4-N-(1,3-benzodioxol-5-yl)-2-N-(3,4-dimethylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-5-yl)-2-N-(3,4-dimethylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 402.38 g/mol, XLogP of 5.33, 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-(3,4-dimethylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118908051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).