4-N-(4-pyridin-4-ylpyrimidin-2-yl)benzene-1,4-diamine

C15H13N5 — CID 11715896

IUPAC4-N-(4-pyridin-4-ylpyrimidin-2-yl)benzene-1,4-diamine
SMILESNc1ccc(Nc2nccc(-c3ccncc3)n2)cc1
InChIInChI=1S/C15H13N5/c16-12-1-3-13(4-2-12)19-15-18-10-7-14(20-15)11-5-8-17-9-6-11/h1-10H,16H2,(H,18,19,20)
InChIKeyWCFVDHIMOUTJKQ-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.86
Rot. Bonds3

About 4-N-(4-pyridin-4-ylpyrimidin-2-yl)benzene-1,4-diamine

4-N-(4-pyridin-4-ylpyrimidin-2-yl)benzene-1,4-diamine (PubChem CID 11715896) has the molecular formula C15H13N5 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-N-(4-pyridin-4-ylpyrimidin-2-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(4-pyridin-4-ylpyrimidin-2-yl)benzene-1,4-diamine
PubChem CID11715896
Molecular FormulaC15H13N5
Molecular Weight263.30 g/mol
Exact Mass263.12
IUPAC Name4-N-(4-pyridin-4-ylpyrimidin-2-yl)benzene-1,4-diamine
SMILESNc1ccc(Nc2nccc(-c3ccncc3)n2)cc1
InChIInChI=1S/C15H13N5/c16-12-1-3-13(4-2-12)19-15-18-10-7-14(20-15)11-5-8-17-9-6-11/h1-10H,16H2,(H,18,19,20)
InChIKeyWCFVDHIMOUTJKQ-UHFFFAOYSA-N
XLogP2.86
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-pyridin-4-ylpyrimidin-2-yl)benzene-1,4-diamine?
The IUPAC name of 4-N-(4-pyridin-4-ylpyrimidin-2-yl)benzene-1,4-diamine (CID 11715896) is 4-N-(4-pyridin-4-ylpyrimidin-2-yl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(4-pyridin-4-ylpyrimidin-2-yl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(4-pyridin-4-ylpyrimidin-2-yl)benzene-1,4-diamine is Nc1ccc(Nc2nccc(-c3ccncc3)n2)cc1.
What is the InChIKey of 4-N-(4-pyridin-4-ylpyrimidin-2-yl)benzene-1,4-diamine?
The InChIKey is WCFVDHIMOUTJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5/c16-12-1-3-13(4-2-12)19-15-18-10-7-14(20-15)11-5-8-17-9-6-11/h1-10H,16H2,(H,18,19,20).
What are the key properties of 4-N-(4-pyridin-4-ylpyrimidin-2-yl)benzene-1,4-diamine?
4-N-(4-pyridin-4-ylpyrimidin-2-yl)benzene-1,4-diamine has a molecular weight of 263.30 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-pyridin-4-ylpyrimidin-2-yl)benzene-1,4-diamine is sourced from PubChem (CID 11715896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).