3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-5-phenylaniline

C28H23N3 — CID 118585090

IUPAC3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-5-phenylaniline
SMILESNc1cc(-c2ccccc2)cc(C2N=C(c3ccccc3)C=C(c3ccccc3)N2)c1
InChIInChI=1S/C28H23N3/c29-25-17-23(20-10-4-1-5-11-20)16-24(18-25)28-30-26(21-12-6-2-7-13-21)19-27(31-28)22-14-8-3-9-15-22/h1-19,28,30H,29H2
InChIKeyJHAHINYZPZIDOK-UHFFFAOYSA-N
MW401.51 g/mol
LogP6.07
Rot. Bonds4

About 3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-5-phenylaniline

3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-5-phenylaniline (PubChem CID 118585090) has the molecular formula C28H23N3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-5-phenylaniline.

Molecular Properties

Compound Name3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-5-phenylaniline
PubChem CID118585090
Molecular FormulaC28H23N3
Molecular Weight401.51 g/mol
Exact Mass401.19
IUPAC Name3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-5-phenylaniline
SMILESNc1cc(-c2ccccc2)cc(C2N=C(c3ccccc3)C=C(c3ccccc3)N2)c1
InChIInChI=1S/C28H23N3/c29-25-17-23(20-10-4-1-5-11-20)16-24(18-25)28-30-26(21-12-6-2-7-13-21)19-27(31-28)22-14-8-3-9-15-22/h1-19,28,30H,29H2
InChIKeyJHAHINYZPZIDOK-UHFFFAOYSA-N
XLogP6.07
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-5-phenylaniline?
The IUPAC name of 3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-5-phenylaniline (CID 118585090) is 3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-5-phenylaniline.
What is the SMILES notation for 3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-5-phenylaniline?
The canonical SMILES for 3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-5-phenylaniline is Nc1cc(-c2ccccc2)cc(C2N=C(c3ccccc3)C=C(c3ccccc3)N2)c1.
What is the InChIKey of 3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-5-phenylaniline?
The InChIKey is JHAHINYZPZIDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3/c29-25-17-23(20-10-4-1-5-11-20)16-24(18-25)28-30-26(21-12-6-2-7-13-21)19-27(31-28)22-14-8-3-9-15-22/h1-19,28,30H,29H2.
What are the key properties of 3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-5-phenylaniline?
3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-5-phenylaniline has a molecular weight of 401.51 g/mol, XLogP of 6.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-5-phenylaniline is sourced from PubChem (CID 118585090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).