3-[6-(4-aminophenyl)-2-phenylpyrimidin-4-yl]aniline

C22H18N4 — CID 630816

IUPAC3-[6-(4-aminophenyl)-2-phenylpyrimidin-4-yl]aniline
SMILESNc1ccc(-c2cc(-c3cccc(N)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H18N4/c23-18-11-9-15(10-12-18)20-14-21(17-7-4-8-19(24)13-17)26-22(25-20)16-5-2-1-3-6-16/h1-14H,23-24H2
InChIKeyNJUJQCABARCLKL-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.64
Rot. Bonds3

About 3-[6-(4-aminophenyl)-2-phenylpyrimidin-4-yl]aniline

3-[6-(4-aminophenyl)-2-phenylpyrimidin-4-yl]aniline (PubChem CID 630816) has the molecular formula C22H18N4 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-[6-(4-aminophenyl)-2-phenylpyrimidin-4-yl]aniline.

Molecular Properties

Compound Name3-[6-(4-aminophenyl)-2-phenylpyrimidin-4-yl]aniline
PubChem CID630816
Molecular FormulaC22H18N4
Molecular Weight338.41 g/mol
Exact Mass338.15
IUPAC Name3-[6-(4-aminophenyl)-2-phenylpyrimidin-4-yl]aniline
SMILESNc1ccc(-c2cc(-c3cccc(N)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H18N4/c23-18-11-9-15(10-12-18)20-14-21(17-7-4-8-19(24)13-17)26-22(25-20)16-5-2-1-3-6-16/h1-14H,23-24H2
InChIKeyNJUJQCABARCLKL-UHFFFAOYSA-N
XLogP4.64
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[6-(4-aminophenyl)-2-phenylpyrimidin-4-yl]aniline?
The IUPAC name of 3-[6-(4-aminophenyl)-2-phenylpyrimidin-4-yl]aniline (CID 630816) is 3-[6-(4-aminophenyl)-2-phenylpyrimidin-4-yl]aniline.
What is the SMILES notation for 3-[6-(4-aminophenyl)-2-phenylpyrimidin-4-yl]aniline?
The canonical SMILES for 3-[6-(4-aminophenyl)-2-phenylpyrimidin-4-yl]aniline is Nc1ccc(-c2cc(-c3cccc(N)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-[6-(4-aminophenyl)-2-phenylpyrimidin-4-yl]aniline?
The InChIKey is NJUJQCABARCLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4/c23-18-11-9-15(10-12-18)20-14-21(17-7-4-8-19(24)13-17)26-22(25-20)16-5-2-1-3-6-16/h1-14H,23-24H2.
What are the key properties of 3-[6-(4-aminophenyl)-2-phenylpyrimidin-4-yl]aniline?
3-[6-(4-aminophenyl)-2-phenylpyrimidin-4-yl]aniline has a molecular weight of 338.41 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-aminophenyl)-2-phenylpyrimidin-4-yl]aniline is sourced from PubChem (CID 630816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).