4,6-diphenyl-2-[3-(4-pyridin-2-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-3,4-dihydroquinazoline

C47H33N5 — CID 136969389

About 4,6-diphenyl-2-[3-(4-pyridin-2-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-3,4-dihydroquinazoline

4,6-diphenyl-2-[3-(4-pyridin-2-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-3,4-dihydroquinazoline (PubChem CID 136969389) has the molecular formula C47H33N5 and a molecular weight of 667.82 g/mol. Its IUPAC name is 4,6-diphenyl-2-[3-(4-pyridin-2-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-3,4-dihydroquinazoline.

Molecular Properties

• Compound Name: 4,6-diphenyl-2-[3-(4-pyridin-2-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-3,4-dihydroquinazoline
• PubChem CID: 136969389
• Molecular Formula: C47H33N5
• Molecular Weight: 667.82 g/mol
• Exact Mass: 667.27
• IUPAC Name: 4,6-diphenyl-2-[3-(4-pyridin-2-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-3,4-dihydroquinazoline
• SMILES: c1ccc(-c2ccc3c(c2)C(c2ccccc2)NC(c2cc(-c4ccc(-c5ccccn5)cc4)cc(-c4ccc(-c5ncccn5)cc4)c2)=N3)cc1
• InChI: InChI=1S/C47H33N5/c1-3-10-32(11-4-1)38-23-24-44-42(31-38)45(36-12-5-2-6-13-36)52-47(51-44)41-29-39(33-15-19-35(20-16-33)43-14-7-8-25-48-43)28-40(30-41)34-17-21-37(22-18-34)46-49-26-9-27-50-46/h1-31,45H,(H,51,52)
• InChIKey: ZCYZROJFRRCBEA-UHFFFAOYSA-N
• XLogP: 10.98
• TPSA: 63.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.82
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-2-[3-(4-pyridin-2-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-3,4-dihydroquinazoline?

The IUPAC name of 4,6-diphenyl-2-[3-(4-pyridin-2-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-3,4-dihydroquinazoline (CID 136969389) is 4,6-diphenyl-2-[3-(4-pyridin-2-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-3,4-dihydroquinazoline.

What is the SMILES notation for 4,6-diphenyl-2-[3-(4-pyridin-2-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-3,4-dihydroquinazoline?

The canonical SMILES for 4,6-diphenyl-2-[3-(4-pyridin-2-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-3,4-dihydroquinazoline is c1ccc(-c2ccc3c(c2)C(c2ccccc2)NC(c2cc(-c4ccc(-c5ccccn5)cc4)cc(-c4ccc(-c5ncccn5)cc4)c2)=N3)cc1.

What is the InChIKey of 4,6-diphenyl-2-[3-(4-pyridin-2-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-3,4-dihydroquinazoline?

The InChIKey is ZCYZROJFRRCBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N5/c1-3-10-32(11-4-1)38-23-24-44-42(31-38)45(36-12-5-2-6-13-36)52-47(51-44)41-29-39(33-15-19-35(20-16-33)43-14-7-8-25-48-43)28-40(30-41)34-17-21-37(22-18-34)46-49-26-9-27-50-46/h1-31,45H,(H,51,52).

What are the key properties of 4,6-diphenyl-2-[3-(4-pyridin-2-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-3,4-dihydroquinazoline?

4,6-diphenyl-2-[3-(4-pyridin-2-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-3,4-dihydroquinazoline has a molecular weight of 667.82 g/mol, XLogP of 10.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-diphenyl-2-[3-(4-pyridin-2-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-3,4-dihydroquinazoline is sourced from PubChem (CID 136969389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).