3-N-[4-(3-aminophenyl)pyrimidin-2-yl]benzene-1,3-diamine

C16H15N5 — CID 11492825

IUPAC3-N-[4-(3-aminophenyl)pyrimidin-2-yl]benzene-1,3-diamine
SMILESNc1cccc(Nc2nccc(-c3cccc(N)c3)n2)c1
InChIInChI=1S/C16H15N5/c17-12-4-1-3-11(9-12)15-7-8-19-16(21-15)20-14-6-2-5-13(18)10-14/h1-10H,17-18H2,(H,19,20,21)
InChIKeyXQMMCGXIGDHHFC-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.05
Rot. Bonds3

About 3-N-[4-(3-aminophenyl)pyrimidin-2-yl]benzene-1,3-diamine

3-N-[4-(3-aminophenyl)pyrimidin-2-yl]benzene-1,3-diamine (PubChem CID 11492825) has the molecular formula C16H15N5 and a molecular weight of 277.33 g/mol. Its IUPAC name is 3-N-[4-(3-aminophenyl)pyrimidin-2-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-(3-aminophenyl)pyrimidin-2-yl]benzene-1,3-diamine
PubChem CID11492825
Molecular FormulaC16H15N5
Molecular Weight277.33 g/mol
Exact Mass277.13
IUPAC Name3-N-[4-(3-aminophenyl)pyrimidin-2-yl]benzene-1,3-diamine
SMILESNc1cccc(Nc2nccc(-c3cccc(N)c3)n2)c1
InChIInChI=1S/C16H15N5/c17-12-4-1-3-11(9-12)15-7-8-19-16(21-15)20-14-6-2-5-13(18)10-14/h1-10H,17-18H2,(H,19,20,21)
InChIKeyXQMMCGXIGDHHFC-UHFFFAOYSA-N
XLogP3.05
TPSA89.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(3-aminophenyl)pyrimidin-2-yl]benzene-1,3-diamine?
The IUPAC name of 3-N-[4-(3-aminophenyl)pyrimidin-2-yl]benzene-1,3-diamine (CID 11492825) is 3-N-[4-(3-aminophenyl)pyrimidin-2-yl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[4-(3-aminophenyl)pyrimidin-2-yl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[4-(3-aminophenyl)pyrimidin-2-yl]benzene-1,3-diamine is Nc1cccc(Nc2nccc(-c3cccc(N)c3)n2)c1.
What is the InChIKey of 3-N-[4-(3-aminophenyl)pyrimidin-2-yl]benzene-1,3-diamine?
The InChIKey is XQMMCGXIGDHHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5/c17-12-4-1-3-11(9-12)15-7-8-19-16(21-15)20-14-6-2-5-13(18)10-14/h1-10H,17-18H2,(H,19,20,21).
What are the key properties of 3-N-[4-(3-aminophenyl)pyrimidin-2-yl]benzene-1,3-diamine?
3-N-[4-(3-aminophenyl)pyrimidin-2-yl]benzene-1,3-diamine has a molecular weight of 277.33 g/mol, XLogP of 3.05, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(3-aminophenyl)pyrimidin-2-yl]benzene-1,3-diamine is sourced from PubChem (CID 11492825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).