4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N,N-dimethylbenzenesulfonamide

C20H21N5O3S — CID 135855754

IUPAC4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N,N-dimethylbenzenesulfonamide
SMILESC#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C20H21N5O3S/c1-4-11-25(15-6-8-16(9-7-15)29(27,28)24(2)3)13-14-5-10-18-17(12-14)19(26)23-20(21)22-18/h1,5-10,12H,11,13H2,2-3H3,(H3,21,22,23,26)
InChIKeyZDBLFOYEZBGIPZ-UHFFFAOYSA-N
MW411.49 g/mol
LogP1.40
Rot. Bonds6

About 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N,N-dimethylbenzenesulfonamide

4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N,N-dimethylbenzenesulfonamide (PubChem CID 135855754) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N,N-dimethylbenzenesulfonamide
PubChem CID135855754
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N,N-dimethylbenzenesulfonamide
SMILESC#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C20H21N5O3S/c1-4-11-25(15-6-8-16(9-7-15)29(27,28)24(2)3)13-14-5-10-18-17(12-14)19(26)23-20(21)22-18/h1,5-10,12H,11,13H2,2-3H3,(H3,21,22,23,26)
InChIKeyZDBLFOYEZBGIPZ-UHFFFAOYSA-N
XLogP1.40
TPSA112.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N,N-dimethylbenzenesulfonamide 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

Xuefyxluosrufa-uhfffaoysa-
CID 135497344
6-{[(4-Benzenesulfinyl-phenyl)-prop-2-ynyl-amino]-methyl}-2-methyl-3H-quinazolin-4-one
CID 135503936
Qqfnuehbqptgkj-uhfffaoysa-
CID 135518712
3-(4-oxo-3(4H)-quinazolinyl)-N-[4-(1-piperidinylsulfonyl)phenyl]propanamide
CID 1291315
4-[[4-Oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzenesulfonamide
CID 10238145
4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzamide
CID 135855764
6-[[(4-acetylphenyl)-2-propynylamino]methyl]-2-amino-4(3H)-quinazolinone
CID 135855765
N-{4-[(diethylamino)sulfonyl]phenyl}-2-(4-oxo-3(4H)-quinazolinyl)acetamide
CID 2202357
3-(4-oxo-3(4H)-quinazolinyl)-N-[4-(1-pyrrolidinylsulfonyl)phenyl]propanamide
CID 1096313
N-{4-[(2,6-dimethyl-1-piperidinyl)sulfonyl]phenyl}-3-(4-oxo-3(4H)-quinazolinyl)propanamide
CID 2964209
N-(4-{[(butylamino)carbonylamino]sulfonyl}phenyl)-2-[3-(4-methylphenyl)-4-oxo(3-hydroquinazolin-2-ylthio)]acetamide
CID 24210649
2-(6-methyl-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 118714987

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N,N-dimethylbenzenesulfonamide (CID 135855754) is 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N,N-dimethylbenzenesulfonamide is C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is ZDBLFOYEZBGIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-4-11-25(15-6-8-16(9-7-15)29(27,28)24(2)3)13-14-5-10-18-17(12-14)19(26)23-20(21)22-18/h1,5-10,12H,11,13H2,2-3H3,(H3,21,22,23,26).
What are the key properties of 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N,N-dimethylbenzenesulfonamide?
4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 411.49 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 135855754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).