6-[2-(2-amino-7-methoxy-4H-quinazolin-3-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione

C29H28F3N7O4 — CID 42606782

About 6-[2-(2-amino-7-methoxy-4H-quinazolin-3-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione

6-[2-(2-amino-7-methoxy-4H-quinazolin-3-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione (PubChem CID 42606782) has the molecular formula C29H28F3N7O4 and a molecular weight of 595.58 g/mol. Its IUPAC name is 6-[2-(2-amino-7-methoxy-4H-quinazolin-3-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

• Compound Name: 6-[2-(2-amino-7-methoxy-4H-quinazolin-3-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione
• PubChem CID: 42606782
• Molecular Formula: C29H28F3N7O4
• Molecular Weight: 595.58 g/mol
• Exact Mass: 595.22
• IUPAC Name: 6-[2-(2-amino-7-methoxy-4H-quinazolin-3-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione
• SMILES: COc1ccc2c(c1)N=C(N)N(CCNc1nc(=O)n(Cc3ccc(F)cc3)c(=O)n1Cc1ccc(OC(F)F)cc1)C2
• InChI: InChI=1S/C29H28F3N7O4/c1-42-23-11-6-20-17-37(26(33)35-24(20)14-23)13-12-34-27-36-28(40)39(16-18-2-7-21(30)8-3-18)29(41)38(27)15-19-4-9-22(10-5-19)43-25(31)32/h2-11,14,25H,12-13,15-17H2,1H3,(H2,33,35)(H,34,36,40)
• InChIKey: LDJWPOWLVOSTLZ-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 129.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.58
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-amino-7-methoxy-4H-quinazolin-3-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione?

The IUPAC name of 6-[2-(2-amino-7-methoxy-4H-quinazolin-3-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione (CID 42606782) is 6-[2-(2-amino-7-methoxy-4H-quinazolin-3-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione.

What is the SMILES notation for 6-[2-(2-amino-7-methoxy-4H-quinazolin-3-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione?

The canonical SMILES for 6-[2-(2-amino-7-methoxy-4H-quinazolin-3-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione is COc1ccc2c(c1)N=C(N)N(CCNc1nc(=O)n(Cc3ccc(F)cc3)c(=O)n1Cc1ccc(OC(F)F)cc1)C2.

What is the InChIKey of 6-[2-(2-amino-7-methoxy-4H-quinazolin-3-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione?

The InChIKey is LDJWPOWLVOSTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O4/c1-42-23-11-6-20-17-37(26(33)35-24(20)14-23)13-12-34-27-36-28(40)39(16-18-2-7-21(30)8-3-18)29(41)38(27)15-19-4-9-22(10-5-19)43-25(31)32/h2-11,14,25H,12-13,15-17H2,1H3,(H2,33,35)(H,34,36,40).

What are the key properties of 6-[2-(2-amino-7-methoxy-4H-quinazolin-3-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione?

6-[2-(2-amino-7-methoxy-4H-quinazolin-3-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione has a molecular weight of 595.58 g/mol, XLogP of 3.12, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(2-amino-7-methoxy-4H-quinazolin-3-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 42606782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).