N-[6-[(4-acetyl-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide

C22H20N4O3 — CID 136705139

IUPACN-[6-[(4-acetyl-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide
SMILESC#CCN(Cc1ccc2nc(NC(C)=O)[nH]c(=O)c2c1)c1ccc(C(C)=O)cc1
InChIInChI=1S/C22H20N4O3/c1-4-11-26(18-8-6-17(7-9-18)14(2)27)13-16-5-10-20-19(12-16)21(29)25-22(24-20)23-15(3)28/h1,5-10,12H,11,13H2,2-3H3,(H2,23,24,25,28,29)
InChIKeyGLXJOLBQCPQYRB-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.72
Rot. Bonds6

About N-[6-[(4-acetyl-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide

N-[6-[(4-acetyl-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide (PubChem CID 136705139) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is N-[6-[(4-acetyl-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[(4-acetyl-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide
PubChem CID136705139
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC NameN-[6-[(4-acetyl-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide
SMILESC#CCN(Cc1ccc2nc(NC(C)=O)[nH]c(=O)c2c1)c1ccc(C(C)=O)cc1
InChIInChI=1S/C22H20N4O3/c1-4-11-26(18-8-6-17(7-9-18)14(2)27)13-16-5-10-20-19(12-16)21(29)25-22(24-20)23-15(3)28/h1,5-10,12H,11,13H2,2-3H3,(H2,23,24,25,28,29)
InChIKeyGLXJOLBQCPQYRB-UHFFFAOYSA-N
XLogP2.72
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
CID 135543646
N-ethyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
CID 135531200
4-[[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide
CID 135855757
4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2-oxo-1-phenylpropyl)benzamide
CID 135674986
[2-methyl-1-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]propyl]phosphonic acid
CID 135407610
(2S)-2-[[4-[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoyl]-methylamino]pentanedioic acid
CID 135991826
N-[2-(butylamino)ethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
CID 135603718
2-methyl-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one
CID 135536787
N-(1-diethoxyphosphoryl-2-methylpropyl)-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
CID 135755293
N-[4-[3-[hydroxy(dimethyl)silyl]propylamino]-4-oxobutyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
CID 147145988
(2S)-2-[[2-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]acetyl]amino]pentanedioic acid
CID 136649849
(2S)-2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 135544370

Frequently Asked Questions

What is the IUPAC name of N-[6-[(4-acetyl-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide?
The IUPAC name of N-[6-[(4-acetyl-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide (CID 136705139) is N-[6-[(4-acetyl-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide.
What is the SMILES notation for N-[6-[(4-acetyl-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide?
The canonical SMILES for N-[6-[(4-acetyl-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide is C#CCN(Cc1ccc2nc(NC(C)=O)[nH]c(=O)c2c1)c1ccc(C(C)=O)cc1.
What is the InChIKey of N-[6-[(4-acetyl-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide?
The InChIKey is GLXJOLBQCPQYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-4-11-26(18-8-6-17(7-9-18)14(2)27)13-16-5-10-20-19(12-16)21(29)25-22(24-20)23-15(3)28/h1,5-10,12H,11,13H2,2-3H3,(H2,23,24,25,28,29).
What are the key properties of N-[6-[(4-acetyl-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide?
N-[6-[(4-acetyl-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide has a molecular weight of 388.43 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(4-acetyl-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide is sourced from PubChem (CID 136705139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).