(E)-N-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

C19H16BrN3O4 — CID 11048259

IUPAC(E)-N-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1O
InChIInChI=1S/C19H16BrN3O4/c1-11-21-15-6-5-13(20)10-14(15)19(26)23(11)22-18(25)8-4-12-3-7-16(24)17(9-12)27-2/h3-10,24H,1-2H3,(H,22,25)/b8-4+
InChIKeyXWFFODJUZDWXEI-XBXARRHUSA-N
MW430.26 g/mol
LogP2.97
Rot. Bonds4

About (E)-N-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

(E)-N-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 11048259) has the molecular formula C19H16BrN3O4 and a molecular weight of 430.26 g/mol. Its IUPAC name is (E)-N-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
PubChem CID11048259
Molecular FormulaC19H16BrN3O4
Molecular Weight430.26 g/mol
Exact Mass429.03
IUPAC Name(E)-N-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1O
InChIInChI=1S/C19H16BrN3O4/c1-11-21-15-6-5-13(20)10-14(15)19(26)23(11)22-18(25)8-4-12-3-7-16(24)17(9-12)27-2/h3-10,24H,1-2H3,(H,22,25)/b8-4+
InChIKeyXWFFODJUZDWXEI-XBXARRHUSA-N
XLogP2.97
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (CID 11048259) is (E)-N-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1O.
What is the InChIKey of (E)-N-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is XWFFODJUZDWXEI-XBXARRHUSA-N. The full InChI is InChI=1S/C19H16BrN3O4/c1-11-21-15-6-5-13(20)10-14(15)19(26)23(11)22-18(25)8-4-12-3-7-16(24)17(9-12)27-2/h3-10,24H,1-2H3,(H,22,25)/b8-4+.
What are the key properties of (E)-N-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
(E)-N-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 430.26 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 11048259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).