6-bromo-3-(4-ethylphenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide

C22H26BrN3O3 — CID 3470593

IUPAC6-bromo-3-(4-ethylphenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide
SMILESCCc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCC(C)C)cc1
InChIInChI=1S/C22H26BrN3O3/c1-4-15-5-8-17(9-6-15)26-21(28)25-19-10-7-16(23)13-18(19)22(26,29)20(27)24-12-11-14(2)3/h5-10,13-14,29H,4,11-12H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyKFQFWWGYQZMDAN-UHFFFAOYSA-N
MW460.37 g/mol
LogP4.37
Rot. Bonds6

About 6-bromo-3-(4-ethylphenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide

6-bromo-3-(4-ethylphenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide (PubChem CID 3470593) has the molecular formula C22H26BrN3O3 and a molecular weight of 460.37 g/mol. Its IUPAC name is 6-bromo-3-(4-ethylphenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-3-(4-ethylphenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide
PubChem CID3470593
Molecular FormulaC22H26BrN3O3
Molecular Weight460.37 g/mol
Exact Mass459.12
IUPAC Name6-bromo-3-(4-ethylphenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide
SMILESCCc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCC(C)C)cc1
InChIInChI=1S/C22H26BrN3O3/c1-4-15-5-8-17(9-6-15)26-21(28)25-19-10-7-16(23)13-18(19)22(26,29)20(27)24-12-11-14(2)3/h5-10,13-14,29H,4,11-12H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyKFQFWWGYQZMDAN-UHFFFAOYSA-N
XLogP4.37
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(4-ethylphenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide?
The IUPAC name of 6-bromo-3-(4-ethylphenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide (CID 3470593) is 6-bromo-3-(4-ethylphenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide.
What is the SMILES notation for 6-bromo-3-(4-ethylphenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide?
The canonical SMILES for 6-bromo-3-(4-ethylphenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide is CCc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCC(C)C)cc1.
What is the InChIKey of 6-bromo-3-(4-ethylphenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide?
The InChIKey is KFQFWWGYQZMDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O3/c1-4-15-5-8-17(9-6-15)26-21(28)25-19-10-7-16(23)13-18(19)22(26,29)20(27)24-12-11-14(2)3/h5-10,13-14,29H,4,11-12H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of 6-bromo-3-(4-ethylphenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide?
6-bromo-3-(4-ethylphenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide has a molecular weight of 460.37 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4-ethylphenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide is sourced from PubChem (CID 3470593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).