N-[3-[(2-bromobenzoyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide

C19H17BrN4O3 — CID 135658213

IUPACN-[3-[(2-bromobenzoyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide
SMILESO=C(NCCCNC(=O)c1ccccc1Br)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H17BrN4O3/c20-14-8-3-1-6-12(14)17(25)21-10-5-11-22-19(27)16-23-15-9-4-2-7-13(15)18(26)24-16/h1-4,6-9H,5,10-11H2,(H,21,25)(H,22,27)(H,23,24,26)
InChIKeyYYNYZYIXMVIMSN-UHFFFAOYSA-N
MW429.27 g/mol
LogP2.24
Rot. Bonds6

About N-[3-[(2-bromobenzoyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide

N-[3-[(2-bromobenzoyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide (PubChem CID 135658213) has the molecular formula C19H17BrN4O3 and a molecular weight of 429.27 g/mol. Its IUPAC name is N-[3-[(2-bromobenzoyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(2-bromobenzoyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide
PubChem CID135658213
Molecular FormulaC19H17BrN4O3
Molecular Weight429.27 g/mol
Exact Mass428.05
IUPAC NameN-[3-[(2-bromobenzoyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide
SMILESO=C(NCCCNC(=O)c1ccccc1Br)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H17BrN4O3/c20-14-8-3-1-6-12(14)17(25)21-10-5-11-22-19(27)16-23-15-9-4-2-7-13(15)18(26)24-16/h1-4,6-9H,5,10-11H2,(H,21,25)(H,22,27)(H,23,24,26)
InChIKeyYYNYZYIXMVIMSN-UHFFFAOYSA-N
XLogP2.24
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 52.24
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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Related Compounds

N-(2-aminoethyl)-4-oxo-3H-quinazoline-2-carboxamide
CID 135629189
N-[3-(benzenesulfonamido)propyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135629285
4-oxo-N-[3-(thiophene-2-carbonylamino)propyl]-3H-quinazoline-2-carboxamide
CID 135629197
4-oxo-N-[3-(pyridine-3-carbonylamino)propyl]-3H-quinazoline-2-carboxamide
CID 135629201
N-[2-[(2,2-diphenylacetyl)amino]ethyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135658789
2-bromo-5-methoxy-N-[3-[(4-oxo-3H-quinazolin-2-yl)amino]propyl]benzamide
CID 137268380
N-(3-imidazol-1-ylpropyl)-4-oxo-3H-quinazoline-2-carboxamide
CID 135654270
N-[3-[methyl-(2-phenylacetyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135658274
4-oxo-N-[2-[(2-phenoxyacetyl)amino]ethyl]-3H-quinazoline-2-carboxamide
CID 135658727
N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135638515
N-(2-hydroxy-4-methylpentyl)-4-oxo-3H-quinazoline-2-carboxamide
CID 136790311
N-[3-[(4-methoxybenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135629300

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-bromobenzoyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide?
The IUPAC name of N-[3-[(2-bromobenzoyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide (CID 135658213) is N-[3-[(2-bromobenzoyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide.
What is the SMILES notation for N-[3-[(2-bromobenzoyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide?
The canonical SMILES for N-[3-[(2-bromobenzoyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide is O=C(NCCCNC(=O)c1ccccc1Br)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-[3-[(2-bromobenzoyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide?
The InChIKey is YYNYZYIXMVIMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O3/c20-14-8-3-1-6-12(14)17(25)21-10-5-11-22-19(27)16-23-15-9-4-2-7-13(15)18(26)24-16/h1-4,6-9H,5,10-11H2,(H,21,25)(H,22,27)(H,23,24,26).
What are the key properties of N-[3-[(2-bromobenzoyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide?
N-[3-[(2-bromobenzoyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide has a molecular weight of 429.27 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-bromobenzoyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide is sourced from PubChem (CID 135658213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).