6-(3,4-difluorophenyl)-N-[4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine

C29H28F2N4 — CID 91478049

About 6-(3,4-difluorophenyl)-N-[4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine

6-(3,4-difluorophenyl)-N-[4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (PubChem CID 91478049) has the molecular formula C29H28F2N4 and a molecular weight of 470.57 g/mol. Its IUPAC name is 6-(3,4-difluorophenyl)-N-[4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.

Molecular Properties

• Compound Name: 6-(3,4-difluorophenyl)-N-[4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
• PubChem CID: 91478049
• Molecular Formula: C29H28F2N4
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.23
• IUPAC Name: 6-(3,4-difluorophenyl)-N-[4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
• SMILES: CCN(C)CCc1ccc(Nc2ncc3c(n2)-c2ccccc2C(c2ccc(F)c(F)c2)C3)cc1
• InChI: InChI=1S/C29H28F2N4/c1-3-35(2)15-14-19-8-11-22(12-9-19)33-29-32-18-21-16-25(20-10-13-26(30)27(31)17-20)23-6-4-5-7-24(23)28(21)34-29/h4-13,17-18,25H,3,14-16H2,1-2H3,(H,32,33,34)
• InChIKey: DWAOCVZWPVMNHE-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 41.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluorophenyl)-N-[4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

The IUPAC name of 6-(3,4-difluorophenyl)-N-[4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (CID 91478049) is 6-(3,4-difluorophenyl)-N-[4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.

What is the SMILES notation for 6-(3,4-difluorophenyl)-N-[4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

The canonical SMILES for 6-(3,4-difluorophenyl)-N-[4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is CCN(C)CCc1ccc(Nc2ncc3c(n2)-c2ccccc2C(c2ccc(F)c(F)c2)C3)cc1.

What is the InChIKey of 6-(3,4-difluorophenyl)-N-[4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

The InChIKey is DWAOCVZWPVMNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4/c1-3-35(2)15-14-19-8-11-22(12-9-19)33-29-32-18-21-16-25(20-10-13-26(30)27(31)17-20)23-6-4-5-7-24(23)28(21)34-29/h4-13,17-18,25H,3,14-16H2,1-2H3,(H,32,33,34).

What are the key properties of 6-(3,4-difluorophenyl)-N-[4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

6-(3,4-difluorophenyl)-N-[4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine has a molecular weight of 470.57 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,4-difluorophenyl)-N-[4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 91478049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).