6-bromo-2-[(2R)-butan-2-yl]-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one

C31H27BrIN3O3 — CID 126329566

About 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2R)-butan-2-yl]-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126329566) has the molecular formula C31H27BrIN3O3 and a molecular weight of 696.38 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126329566
• Molecular Formula: C31H27BrIN3O3
• Molecular Weight: 696.38 g/mol
• Exact Mass: 695.03
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2cccc3ccccc23)c(OC)c1
• InChI: InChI=1S/C31H27BrIN3O3/c1-4-19(2)30-35-27-13-12-23(32)16-25(27)31(37)36(30)34-17-20-14-26(33)29(28(15-20)38-3)39-18-22-10-7-9-21-8-5-6-11-24(21)22/h5-17,19H,4,18H2,1-3H3/t19-/m1/s1
• InChIKey: NVLGNYZFWNCFIW-LJQANCHMSA-N
• XLogP: 7.90
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.38
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one (CID 126329566) is 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2cccc3ccccc23)c(OC)c1.

What is the InChIKey of 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one?

The InChIKey is NVLGNYZFWNCFIW-LJQANCHMSA-N. The full InChI is InChI=1S/C31H27BrIN3O3/c1-4-19(2)30-35-27-13-12-23(32)16-25(27)31(37)36(30)34-17-20-14-26(33)29(28(15-20)38-3)39-18-22-10-7-9-21-8-5-6-11-24(21)22/h5-17,19H,4,18H2,1-3H3/t19-/m1/s1.

What are the key properties of 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one?

6-bromo-2-[(2R)-butan-2-yl]-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 696.38 g/mol, XLogP of 7.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126329566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).