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

C22H26BrN3O4 — CID 4068605

IUPAC6-bromo-N-(3-ethoxypropyl)-3-(4-ethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESCCOCCCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(CC)cc1
InChIInChI=1S/C22H26BrN3O4/c1-3-15-6-9-17(10-7-15)26-21(28)25-19-11-8-16(23)14-18(19)22(26,29)20(27)24-12-5-13-30-4-2/h6-11,14,29H,3-5,12-13H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyLIQOSORBKMUFOF-UHFFFAOYSA-N
MW476.37 g/mol
LogP3.75
Rot. Bonds8

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

6-bromo-N-(3-ethoxypropyl)-3-(4-ethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (PubChem CID 4068605) has the molecular formula C22H26BrN3O4 and a molecular weight of 476.37 g/mol. Its IUPAC name is 6-bromo-N-(3-ethoxypropyl)-3-(4-ethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(3-ethoxypropyl)-3-(4-ethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
PubChem CID4068605
Molecular FormulaC22H26BrN3O4
Molecular Weight476.37 g/mol
Exact Mass475.11
IUPAC Name6-bromo-N-(3-ethoxypropyl)-3-(4-ethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESCCOCCCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(CC)cc1
InChIInChI=1S/C22H26BrN3O4/c1-3-15-6-9-17(10-7-15)26-21(28)25-19-11-8-16(23)14-18(19)22(26,29)20(27)24-12-5-13-30-4-2/h6-11,14,29H,3-5,12-13H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyLIQOSORBKMUFOF-UHFFFAOYSA-N
XLogP3.75
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(3-ethoxypropyl)-3-(4-ethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The IUPAC name of 6-bromo-N-(3-ethoxypropyl)-3-(4-ethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (CID 4068605) is 6-bromo-N-(3-ethoxypropyl)-3-(4-ethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-(3-ethoxypropyl)-3-(4-ethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-(3-ethoxypropyl)-3-(4-ethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is CCOCCCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(CC)cc1.
What is the InChIKey of 6-bromo-N-(3-ethoxypropyl)-3-(4-ethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The InChIKey is LIQOSORBKMUFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O4/c1-3-15-6-9-17(10-7-15)26-21(28)25-19-11-8-16(23)14-18(19)22(26,29)20(27)24-12-5-13-30-4-2/h6-11,14,29H,3-5,12-13H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 6-bromo-N-(3-ethoxypropyl)-3-(4-ethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
6-bromo-N-(3-ethoxypropyl)-3-(4-ethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide has a molecular weight of 476.37 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(3-ethoxypropyl)-3-(4-ethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is sourced from PubChem (CID 4068605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).