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

C29H33BrN4O5 — CID 126330509

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

6-bromo-2-[(2S)-butan-2-yl]-3-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126330509) has the molecular formula C29H33BrN4O5 and a molecular weight of 597.51 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126330509
• Molecular Formula: C29H33BrN4O5
• Molecular Weight: 597.51 g/mol
• Exact Mass: 596.16
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
• SMILES: C=CCc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1
• InChI: InChI=1S/C29H33BrN4O5/c1-5-7-21-14-20(15-25(37-4)27(21)39-18-26(35)33-10-12-38-13-11-33)17-31-34-28(19(3)6-2)32-24-9-8-22(30)16-23(24)29(34)36/h5,8-9,14-17,19H,1,6-7,10-13,18H2,2-4H3/t19-/m0/s1
• InChIKey: SMEWVCLNNDXTSP-IBGZPJMESA-N
• XLogP: 4.53
• TPSA: 95.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.51
LogP ≤ 5	4.53
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'}

Frequently Asked Questions

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

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one (CID 126330509) is 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-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-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one is C=CCc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1.

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

The InChIKey is SMEWVCLNNDXTSP-IBGZPJMESA-N. The full InChI is InChI=1S/C29H33BrN4O5/c1-5-7-21-14-20(15-25(37-4)27(21)39-18-26(35)33-10-12-38-13-11-33)17-31-34-28(19(3)6-2)32-24-9-8-22(30)16-23(24)29(34)36/h5,8-9,14-17,19H,1,6-7,10-13,18H2,2-4H3/t19-/m0/s1.

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

6-bromo-2-[(2S)-butan-2-yl]-3-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 597.51 g/mol, XLogP of 4.53, 10 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-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126330509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).