2-methyl-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one

C19H16N4O3 — CID 135536787

IUPAC2-methyl-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N4O3/c1-3-10-22(15-5-7-16(8-6-15)23(25)26)12-14-4-9-18-17(11-14)19(24)21-13(2)20-18/h1,4-9,11H,10,12H2,2H3,(H,20,21,24)
InChIKeyWJGHBGQALZHTHT-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.78
Rot. Bonds5

About 2-methyl-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one

2-methyl-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one (PubChem CID 135536787) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-methyl-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one
PubChem CID135536787
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name2-methyl-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N4O3/c1-3-10-22(15-5-7-16(8-6-15)23(25)26)12-14-4-9-18-17(11-14)19(24)21-13(2)20-18/h1,4-9,11H,10,12H2,2H3,(H,20,21,24)
InChIKeyWJGHBGQALZHTHT-UHFFFAOYSA-N
XLogP2.78
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 135544370
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
[2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-2-(3-nitrophenyl)ethyl] acetate
CID 135675009
(2S)-2-[[2-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]acetyl]amino]pentanedioic acid
CID 136649849
[2-methyl-1-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]propyl]phosphonic acid
CID 135407610
N-[2-(butylamino)ethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
CID 135603718
4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2-oxo-1-phenylpropyl)benzamide
CID 135674986
N-[6-[(4-acetyl-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide
CID 136705139
5-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]pyridine-2-carboxamide;quinazoline
CID 135625450
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
4-[2-hydroxyethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]-N-[(3-nitrophenyl)methyl]benzamide
CID 135994947

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-methyl-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one (CID 135536787) is 2-methyl-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-methyl-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-methyl-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one?
The InChIKey is WJGHBGQALZHTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3/c1-3-10-22(15-5-7-16(8-6-15)23(25)26)12-14-4-9-18-17(11-14)19(24)21-13(2)20-18/h1,4-9,11H,10,12H2,2H3,(H,20,21,24).
What are the key properties of 2-methyl-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one?
2-methyl-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one has a molecular weight of 348.36 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135536787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).