6-bromo-2-[(2S)-butan-2-yl]-3-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one

C30H29BrN4O5 — CID 126339598

About 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2S)-butan-2-yl]-3-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126339598) has the molecular formula C30H29BrN4O5 and a molecular weight of 605.49 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126339598
• Molecular Formula: C30H29BrN4O5
• Molecular Weight: 605.49 g/mol
• Exact Mass: 604.13
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
• SMILES: C=CCc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C30H29BrN4O5/c1-5-8-22-13-21(15-27(39-4)28(22)40-18-20-9-7-10-24(14-20)35(37)38)17-32-34-29(19(3)6-2)33-26-12-11-23(31)16-25(26)30(34)36/h5,7,9-17,19H,1,6,8,18H2,2-4H3/t19-/m0/s1
• InChIKey: PJBHFANXZKGOBY-IBGZPJMESA-N
• XLogP: 6.78
• TPSA: 108.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.49
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one (CID 126339598) is 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one is C=CCc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1.

What is the InChIKey of 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?

The InChIKey is PJBHFANXZKGOBY-IBGZPJMESA-N. The full InChI is InChI=1S/C30H29BrN4O5/c1-5-8-22-13-21(15-27(39-4)28(22)40-18-20-9-7-10-24(14-20)35(37)38)17-32-34-29(19(3)6-2)33-26-12-11-23(31)16-25(26)30(34)36/h5,7,9-17,19H,1,6,8,18H2,2-4H3/t19-/m0/s1.

What are the key properties of 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?

6-bromo-2-[(2S)-butan-2-yl]-3-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 605.49 g/mol, XLogP of 6.78, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126339598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).