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

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).