2-[1-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-2-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine

C45H37N5 — CID 129099479

About 2-[1-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-2-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine

2-[1-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-2-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 129099479) has the molecular formula C45H37N5 and a molecular weight of 647.83 g/mol. Its IUPAC name is 2-[1-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-2-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[1-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-2-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
• PubChem CID: 129099479
• Molecular Formula: C45H37N5
• Molecular Weight: 647.83 g/mol
• Exact Mass: 647.30
• IUPAC Name: 2-[1-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-2-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
• SMILES: C1=C(c2ccccc2)NC(c2c(C3NC(c4ccccc4)=NC(c4ccccc4)N3)ccc3ccccc23)NC1c1cccc2ccccc12
• InChI: InChI=1S/C45H37N5/c1-4-17-32(18-5-1)39-29-40(37-26-14-23-30-15-10-12-24-35(30)37)47-45(46-39)41-36-25-13-11-16-31(36)27-28-38(41)44-49-42(33-19-6-2-7-20-33)48-43(50-44)34-21-8-3-9-22-34/h1-29,40,42,44-47,49H,(H,48,50)
• InChIKey: VJUVCDUMPOCSNX-UHFFFAOYSA-N
• XLogP: 9.30
• TPSA: 60.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.83
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-2-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine?

The IUPAC name of 2-[1-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-2-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine (CID 129099479) is 2-[1-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-2-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine.

What is the SMILES notation for 2-[1-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-2-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine?

The canonical SMILES for 2-[1-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-2-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine is C1=C(c2ccccc2)NC(c2c(C3NC(c4ccccc4)=NC(c4ccccc4)N3)ccc3ccccc23)NC1c1cccc2ccccc12.

What is the InChIKey of 2-[1-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-2-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine?

The InChIKey is VJUVCDUMPOCSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37N5/c1-4-17-32(18-5-1)39-29-40(37-26-14-23-30-15-10-12-24-35(30)37)47-45(46-39)41-36-25-13-11-16-31(36)27-28-38(41)44-49-42(33-19-6-2-7-20-33)48-43(50-44)34-21-8-3-9-22-34/h1-29,40,42,44-47,49H,(H,48,50).

What are the key properties of 2-[1-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-2-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine?

2-[1-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-2-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 647.83 g/mol, XLogP of 9.30, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-2-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 129099479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).