N'-(4,6-dichloropyrimidin-2-yl)-1-[4-[4-(2,4-dinaphthalen-2-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]phenyl]methanediamine

C40H31Cl2N7 — CID 145390200

About N'-(4,6-dichloropyrimidin-2-yl)-1-[4-[4-(2,4-dinaphthalen-2-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]phenyl]methanediamine

N'-(4,6-dichloropyrimidin-2-yl)-1-[4-[4-(2,4-dinaphthalen-2-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]phenyl]methanediamine (PubChem CID 145390200) has the molecular formula C40H31Cl2N7 and a molecular weight of 680.64 g/mol. Its IUPAC name is N'-(4,6-dichloropyrimidin-2-yl)-1-[4-[4-(2,4-dinaphthalen-2-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]phenyl]methanediamine.

Molecular Properties

• Compound Name: N'-(4,6-dichloropyrimidin-2-yl)-1-[4-[4-(2,4-dinaphthalen-2-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]phenyl]methanediamine
• PubChem CID: 145390200
• Molecular Formula: C40H31Cl2N7
• Molecular Weight: 680.64 g/mol
• Exact Mass: 679.20
• IUPAC Name: N'-(4,6-dichloropyrimidin-2-yl)-1-[4-[4-(2,4-dinaphthalen-2-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]phenyl]methanediamine
• SMILES: NC(Nc1nc(Cl)cc(Cl)n1)c1ccc(-c2ccc(C3=NC(c4ccc5ccccc5c4)NC(c4ccc5ccccc5c4)N3)cc2)cc1
• InChI: InChI=1S/C40H31Cl2N7/c41-34-23-35(42)45-40(44-34)46-36(43)28-15-9-26(10-16-28)27-11-17-29(18-12-27)37-47-38(32-19-13-24-5-1-3-7-30(24)21-32)49-39(48-37)33-20-14-25-6-2-4-8-31(25)22-33/h1-23,36,38-39,49H,43H2,(H,47,48)(H,44,45,46)
• InChIKey: UDFNPXVFTCMBCV-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 100.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.64
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(4,6-dichloropyrimidin-2-yl)-1-[4-[4-(2,4-dinaphthalen-2-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]phenyl]methanediamine?

The IUPAC name of N'-(4,6-dichloropyrimidin-2-yl)-1-[4-[4-(2,4-dinaphthalen-2-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]phenyl]methanediamine (CID 145390200) is N'-(4,6-dichloropyrimidin-2-yl)-1-[4-[4-(2,4-dinaphthalen-2-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]phenyl]methanediamine.

What is the SMILES notation for N'-(4,6-dichloropyrimidin-2-yl)-1-[4-[4-(2,4-dinaphthalen-2-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]phenyl]methanediamine?

The canonical SMILES for N'-(4,6-dichloropyrimidin-2-yl)-1-[4-[4-(2,4-dinaphthalen-2-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]phenyl]methanediamine is NC(Nc1nc(Cl)cc(Cl)n1)c1ccc(-c2ccc(C3=NC(c4ccc5ccccc5c4)NC(c4ccc5ccccc5c4)N3)cc2)cc1.

What is the InChIKey of N'-(4,6-dichloropyrimidin-2-yl)-1-[4-[4-(2,4-dinaphthalen-2-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]phenyl]methanediamine?

The InChIKey is UDFNPXVFTCMBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31Cl2N7/c41-34-23-35(42)45-40(44-34)46-36(43)28-15-9-26(10-16-28)27-11-17-29(18-12-27)37-47-38(32-19-13-24-5-1-3-7-30(24)21-32)49-39(48-37)33-20-14-25-6-2-4-8-31(25)22-33/h1-23,36,38-39,49H,43H2,(H,47,48)(H,44,45,46).

What are the key properties of N'-(4,6-dichloropyrimidin-2-yl)-1-[4-[4-(2,4-dinaphthalen-2-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]phenyl]methanediamine?

N'-(4,6-dichloropyrimidin-2-yl)-1-[4-[4-(2,4-dinaphthalen-2-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]phenyl]methanediamine has a molecular weight of 680.64 g/mol, XLogP of 9.16, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(4,6-dichloropyrimidin-2-yl)-1-[4-[4-(2,4-dinaphthalen-2-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]phenyl]methanediamine is sourced from PubChem (CID 145390200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).