5-(1,3-benzodioxol-5-yl)-N-phenylpyrimidin-4-amine

C17H13N3O2 — CID 3233227

IUPAC5-(1,3-benzodioxol-5-yl)-N-phenylpyrimidin-4-amine
SMILESc1ccc(Nc2ncncc2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H13N3O2/c1-2-4-13(5-3-1)20-17-14(9-18-10-19-17)12-6-7-15-16(8-12)22-11-21-15/h1-10H,11H2,(H,18,19,20)
InChIKeyWYSRMHQAJBKLBF-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.62
Rot. Bonds3

About 5-(1,3-benzodioxol-5-yl)-N-phenylpyrimidin-4-amine

5-(1,3-benzodioxol-5-yl)-N-phenylpyrimidin-4-amine (PubChem CID 3233227) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-phenylpyrimidin-4-amine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-phenylpyrimidin-4-amine
PubChem CID3233227
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-phenylpyrimidin-4-amine
SMILESc1ccc(Nc2ncncc2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H13N3O2/c1-2-4-13(5-3-1)20-17-14(9-18-10-19-17)12-6-7-15-16(8-12)22-11-21-15/h1-10H,11H2,(H,18,19,20)
InChIKeyWYSRMHQAJBKLBF-UHFFFAOYSA-N
XLogP3.62
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(1,3-benzodioxol-5-yl)-N-phenylpyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-phenylpyrimidin-4-amine?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-phenylpyrimidin-4-amine (CID 3233227) is 5-(1,3-benzodioxol-5-yl)-N-phenylpyrimidin-4-amine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-phenylpyrimidin-4-amine?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-phenylpyrimidin-4-amine is c1ccc(Nc2ncncc2-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-phenylpyrimidin-4-amine?
The InChIKey is WYSRMHQAJBKLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c1-2-4-13(5-3-1)20-17-14(9-18-10-19-17)12-6-7-15-16(8-12)22-11-21-15/h1-10H,11H2,(H,18,19,20).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-phenylpyrimidin-4-amine?
5-(1,3-benzodioxol-5-yl)-N-phenylpyrimidin-4-amine has a molecular weight of 291.31 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-phenylpyrimidin-4-amine is sourced from PubChem (CID 3233227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).