N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-2,5-difluorobenzamide

C31H31F2N5O — CID 59490079

About N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-2,5-difluorobenzamide

N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-2,5-difluorobenzamide (PubChem CID 59490079) has the molecular formula C31H31F2N5O and a molecular weight of 527.62 g/mol. Its IUPAC name is N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-2,5-difluorobenzamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-2,5-difluorobenzamide
• PubChem CID: 59490079
• Molecular Formula: C31H31F2N5O
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.25
• IUPAC Name: N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-2,5-difluorobenzamide
• SMILES: CN(C)CCCCNc1ncc2c(n1)-c1ccccc1C(c1ccc(NC(=O)c3cc(F)ccc3F)cc1)C2
• InChI: InChI=1S/C31H31F2N5O/c1-38(2)16-6-5-15-34-31-35-19-21-17-26(24-7-3-4-8-25(24)29(21)37-31)20-9-12-23(13-10-20)36-30(39)27-18-22(32)11-14-28(27)33/h3-4,7-14,18-19,26H,5-6,15-17H2,1-2H3,(H,36,39)(H,34,35,37)
• InChIKey: YBUJODZJHVAMDK-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-2,5-difluorobenzamide?

The IUPAC name of N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-2,5-difluorobenzamide (CID 59490079) is N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-2,5-difluorobenzamide.

What is the SMILES notation for N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-2,5-difluorobenzamide?

The canonical SMILES for N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-2,5-difluorobenzamide is CN(C)CCCCNc1ncc2c(n1)-c1ccccc1C(c1ccc(NC(=O)c3cc(F)ccc3F)cc1)C2.

What is the InChIKey of N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-2,5-difluorobenzamide?

The InChIKey is YBUJODZJHVAMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N5O/c1-38(2)16-6-5-15-34-31-35-19-21-17-26(24-7-3-4-8-25(24)29(21)37-31)20-9-12-23(13-10-20)36-30(39)27-18-22(32)11-14-28(27)33/h3-4,7-14,18-19,26H,5-6,15-17H2,1-2H3,(H,36,39)(H,34,35,37).

What are the key properties of N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-2,5-difluorobenzamide?

N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-2,5-difluorobenzamide has a molecular weight of 527.62 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-2,5-difluorobenzamide is sourced from PubChem (CID 59490079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).