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

C22H16F3N5O2 — CID 118905626

IUPAC4-N-(1,3-benzodioxol-5-yl)-2-N-(4-pyrrol-1-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cnc(Nc2ccc(-n3cccc3)cc2)nc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H16F3N5O2/c23-22(24,25)17-12-26-21(28-14-3-6-16(7-4-14)30-9-1-2-10-30)29-20(17)27-15-5-8-18-19(11-15)32-13-31-18/h1-12H,13H2,(H2,26,27,28,29)
InChIKeyAVIHRIGURPXZAH-UHFFFAOYSA-N
MW439.40 g/mol
LogP5.50
Rot. Bonds5

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

4-N-(1,3-benzodioxol-5-yl)-2-N-(4-pyrrol-1-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 118905626) has the molecular formula C22H16F3N5O2 and a molecular weight of 439.40 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-yl)-2-N-(4-pyrrol-1-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-yl)-2-N-(4-pyrrol-1-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID118905626
Molecular FormulaC22H16F3N5O2
Molecular Weight439.40 g/mol
Exact Mass439.13
IUPAC Name4-N-(1,3-benzodioxol-5-yl)-2-N-(4-pyrrol-1-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cnc(Nc2ccc(-n3cccc3)cc2)nc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H16F3N5O2/c23-22(24,25)17-12-26-21(28-14-3-6-16(7-4-14)30-9-1-2-10-30)29-20(17)27-15-5-8-18-19(11-15)32-13-31-18/h1-12H,13H2,(H2,26,27,28,29)
InChIKeyAVIHRIGURPXZAH-UHFFFAOYSA-N
XLogP5.50
TPSA73.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.40
LogP ≤ 55.50
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-(4-pyrrol-1-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-2-N-(4-pyrrol-1-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 118905626) is 4-N-(1,3-benzodioxol-5-yl)-2-N-(4-pyrrol-1-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-yl)-2-N-(4-pyrrol-1-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-yl)-2-N-(4-pyrrol-1-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is FC(F)(F)c1cnc(Nc2ccc(-n3cccc3)cc2)nc1Nc1ccc2c(c1)OCO2.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-yl)-2-N-(4-pyrrol-1-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is AVIHRIGURPXZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O2/c23-22(24,25)17-12-26-21(28-14-3-6-16(7-4-14)30-9-1-2-10-30)29-20(17)27-15-5-8-18-19(11-15)32-13-31-18/h1-12H,13H2,(H2,26,27,28,29).
What are the key properties of 4-N-(1,3-benzodioxol-5-yl)-2-N-(4-pyrrol-1-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-5-yl)-2-N-(4-pyrrol-1-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 439.40 g/mol, XLogP of 5.50, 5 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-(4-pyrrol-1-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118905626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).