4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl azide

C20H16N6O2 — CID 135503725

IUPAC4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl azide
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N=[N+]=[N-])cc1
InChIInChI=1S/C20H16N6O2/c1-3-10-26(16-7-5-15(6-8-16)19(27)24-25-21)12-14-4-9-18-17(11-14)20(28)23-13(2)22-18/h1,4-9,11H,10,12H2,2H3,(H,22,23,28)
InChIKeyCHWCXYHTDWZRKZ-UHFFFAOYSA-N
MW372.39 g/mol
LogP3.32
Rot. Bonds5

About 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl azide

4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl azide (PubChem CID 135503725) has the molecular formula C20H16N6O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl azide.

Molecular Properties

Compound Name4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl azide
PubChem CID135503725
Molecular FormulaC20H16N6O2
Molecular Weight372.39 g/mol
Exact Mass372.13
IUPAC Name4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl azide
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N=[N+]=[N-])cc1
InChIInChI=1S/C20H16N6O2/c1-3-10-26(16-7-5-15(6-8-16)19(27)24-25-21)12-14-4-9-18-17(11-14)20(28)23-13(2)22-18/h1,4-9,11H,10,12H2,2H3,(H,22,23,28)
InChIKeyCHWCXYHTDWZRKZ-UHFFFAOYSA-N
XLogP3.32
TPSA114.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dimethylphenyl)-2-methylquinazolin-4(3H)-one
CID 63382
N-(4-(((3,4-Dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl)-2-propyn-1-ylamino)benzoyl)-L-glutamic acid
CID 135400203
2-{3-[4-(4-Fluorophenyl)-3,6-Dihydro-1(2h)-Pyridinyl]Propyl}-8-Methyl-4(3h)-Quinazolinone
CID 135460986
2-{(E)-2-[4-(dimethylamino)phenyl]ethenyl}quinazolin-4(3H)-one
CID 135446758
2-[4-(dimethylamino)phenyl]-4(3H)-quinazolinone
CID 135460530
4(3H)-Quinazolinone, 2-((4-phenyl-1-piperazinyl)methyl)-
CID 135399488
2-Amino-N(1),N(3)-bis(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)isophthalamide
CID 251786
3-Methyl-N-[4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)phenyl)butanamide
CID 135401345
2-{3-[4-phenyl-3,6-dihydro-1(2H)-pyridinyl]propyl}-4(3H)-quinazolinone
CID 135440318
2-(4-Amino-phenyl)-8-methyl-3H-quinazolin-4-one
CID 135463623
2-[(E)-2-(3-methylphenyl)ethenyl]-1H-quinazolin-4-one
CID 135455083
2-(4'-(Methylamino)phenyl)quinazolin-4(3H)-one
CID 136007811

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl azide?
The IUPAC name of 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl azide (CID 135503725) is 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl azide.
What is the SMILES notation for 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl azide?
The canonical SMILES for 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl azide is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N=[N+]=[N-])cc1.
What is the InChIKey of 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl azide?
The InChIKey is CHWCXYHTDWZRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2/c1-3-10-26(16-7-5-15(6-8-16)19(27)24-25-21)12-14-4-9-18-17(11-14)20(28)23-13(2)22-18/h1,4-9,11H,10,12H2,2H3,(H,22,23,28).
What are the key properties of 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl azide?
4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl azide has a molecular weight of 372.39 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl azide is sourced from PubChem (CID 135503725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).