6-bromo-N-butyl-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide

C20H22BrN3O4 — CID 4074106

IUPAC6-bromo-N-butyl-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide
SMILESCCCCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1cccc(OC)c1
InChIInChI=1S/C20H22BrN3O4/c1-3-4-10-22-18(25)20(27)16-11-13(21)8-9-17(16)23-19(26)24(20)14-6-5-7-15(12-14)28-2/h5-9,11-12,27H,3-4,10H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyLYUYCVOSCHWDLY-UHFFFAOYSA-N
MW448.32 g/mol
LogP3.57
Rot. Bonds6

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

6-bromo-N-butyl-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide (PubChem CID 4074106) has the molecular formula C20H22BrN3O4 and a molecular weight of 448.32 g/mol. Its IUPAC name is 6-bromo-N-butyl-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-butyl-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide
PubChem CID4074106
Molecular FormulaC20H22BrN3O4
Molecular Weight448.32 g/mol
Exact Mass447.08
IUPAC Name6-bromo-N-butyl-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide
SMILESCCCCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1cccc(OC)c1
InChIInChI=1S/C20H22BrN3O4/c1-3-4-10-22-18(25)20(27)16-11-13(21)8-9-17(16)23-19(26)24(20)14-6-5-7-15(12-14)28-2/h5-9,11-12,27H,3-4,10H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyLYUYCVOSCHWDLY-UHFFFAOYSA-N
XLogP3.57
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 53.57
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-butyl-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide?
The IUPAC name of 6-bromo-N-butyl-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide (CID 4074106) is 6-bromo-N-butyl-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-butyl-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-butyl-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide is CCCCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1cccc(OC)c1.
What is the InChIKey of 6-bromo-N-butyl-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide?
The InChIKey is LYUYCVOSCHWDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O4/c1-3-4-10-22-18(25)20(27)16-11-13(21)8-9-17(16)23-19(26)24(20)14-6-5-7-15(12-14)28-2/h5-9,11-12,27H,3-4,10H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of 6-bromo-N-butyl-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide?
6-bromo-N-butyl-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide has a molecular weight of 448.32 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-butyl-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide is sourced from PubChem (CID 4074106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).