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

C20H18N4O2 — CID 135855765

IUPAC6-[(4-acetyl-N-prop-2-ynylanilino)methyl]-2-amino-3H-quinazolin-4-one
SMILESC#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(C)=O)cc1
InChIInChI=1S/C20H18N4O2/c1-3-10-24(16-7-5-15(6-8-16)13(2)25)12-14-4-9-18-17(11-14)19(26)23-20(21)22-18/h1,4-9,11H,10,12H2,2H3,(H3,21,22,23,26)
InChIKeyKWSUUWFDIXJBRS-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.35
Rot. Bonds5

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

6-[(4-acetyl-N-prop-2-ynylanilino)methyl]-2-amino-3H-quinazolin-4-one (PubChem CID 135855765) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 6-[(4-acetyl-N-prop-2-ynylanilino)methyl]-2-amino-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-[(4-acetyl-N-prop-2-ynylanilino)methyl]-2-amino-3H-quinazolin-4-one
PubChem CID135855765
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name6-[(4-acetyl-N-prop-2-ynylanilino)methyl]-2-amino-3H-quinazolin-4-one
SMILESC#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(C)=O)cc1
InChIInChI=1S/C20H18N4O2/c1-3-10-24(16-7-5-15(6-8-16)13(2)25)12-14-4-9-18-17(11-14)19(26)23-20(21)22-18/h1,4-9,11H,10,12H2,2H3,(H3,21,22,23,26)
InChIKeyKWSUUWFDIXJBRS-UHFFFAOYSA-N
XLogP2.35
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(4-acetyl-N-prop-2-ynylanilino)methyl]-2-amino-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-Amino-6-benzoylquinazolin-3(4H)-YL)-N-cyclohexyl-N-methylpropanamide
CID 16741238
6-benzyl-4-oxo-N-propyl-1H-quinoline-3-carboxamide
CID 44409492
N-(2,4-dimethylphenyl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 975079
N-(1-ethyl-4-oxo-3-phenylquinolin-2-yl)-2-methylpropanamide
CID 1868952
3-amino-1-(4-methylphenyl)-1H-[1,3,5]triazino[1,2-a]quinazolin-6-ol
CID 4859633
3-(3,5-dimethylphenyl)-10-methyl-2-propylpyrimido[4,5-b]quinoline-4,5(3H,10H)-dione
CID 1960545
10-Methyl-3-(4-methylphenyl)-2-(2-methylpropyl)pyrimido[4,5-b]quinoline-4,5-dione
CID 85090321
N-Benzyl-4-[(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzamide
CID 135430333
N-(3-Cyano-benzyl)-4-[(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzamide
CID 135485615
{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-acetic acid
CID 135543730
PD 130883
CID 135570463
4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-N,N-dimethyl-benzenesulfonamide
CID 135855754

Frequently Asked Questions

What is the IUPAC name of 6-[(4-acetyl-N-prop-2-ynylanilino)methyl]-2-amino-3H-quinazolin-4-one?
The IUPAC name of 6-[(4-acetyl-N-prop-2-ynylanilino)methyl]-2-amino-3H-quinazolin-4-one (CID 135855765) is 6-[(4-acetyl-N-prop-2-ynylanilino)methyl]-2-amino-3H-quinazolin-4-one.
What is the SMILES notation for 6-[(4-acetyl-N-prop-2-ynylanilino)methyl]-2-amino-3H-quinazolin-4-one?
The canonical SMILES for 6-[(4-acetyl-N-prop-2-ynylanilino)methyl]-2-amino-3H-quinazolin-4-one is C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(C)=O)cc1.
What is the InChIKey of 6-[(4-acetyl-N-prop-2-ynylanilino)methyl]-2-amino-3H-quinazolin-4-one?
The InChIKey is KWSUUWFDIXJBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-3-10-24(16-7-5-15(6-8-16)13(2)25)12-14-4-9-18-17(11-14)19(26)23-20(21)22-18/h1,4-9,11H,10,12H2,2H3,(H3,21,22,23,26).
What are the key properties of 6-[(4-acetyl-N-prop-2-ynylanilino)methyl]-2-amino-3H-quinazolin-4-one?
6-[(4-acetyl-N-prop-2-ynylanilino)methyl]-2-amino-3H-quinazolin-4-one has a molecular weight of 346.39 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-acetyl-N-prop-2-ynylanilino)methyl]-2-amino-3H-quinazolin-4-one is sourced from PubChem (CID 135855765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).