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

C19H15N5O — CID 135855753

IUPAC4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzonitrile
SMILESC#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C#N)cc1
InChIInChI=1S/C19H15N5O/c1-2-9-24(15-6-3-13(11-20)4-7-15)12-14-5-8-17-16(10-14)18(25)23-19(21)22-17/h1,3-8,10H,9,12H2,(H3,21,22,23,25)
InChIKeyMZDJMEWMEZJEBS-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.02
Rot. Bonds4

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

4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzonitrile (PubChem CID 135855753) has the molecular formula C19H15N5O and a molecular weight of 329.36 g/mol. Its IUPAC name is 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzonitrile.

Molecular Properties

Compound Name4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzonitrile
PubChem CID135855753
Molecular FormulaC19H15N5O
Molecular Weight329.36 g/mol
Exact Mass329.13
IUPAC Name4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzonitrile
SMILESC#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C#N)cc1
InChIInChI=1S/C19H15N5O/c1-2-9-24(15-6-3-13(11-20)4-7-15)12-14-5-8-17-16(10-14)18(25)23-19(21)22-17/h1,3-8,10H,9,12H2,(H3,21,22,23,25)
InChIKeyMZDJMEWMEZJEBS-UHFFFAOYSA-N
XLogP2.02
TPSA98.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethylphenyl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 975079
3-amino-1-(4-methylphenyl)-1H-[1,3,5]triazino[1,2-a]quinazolin-6-ol
CID 4859633
(E)-5-cyano-2-((1,4-dimethylpiperazin-2-ylidene)amino)-N-phenylbenzamide
CID 71301445
5-cyano-2-[(1,4-dimethylpiperazin-2-ylidene)amino]-N-(3-fluorophenyl)benzamide
CID 71301449
5-cyano-2-[(1,4-dimethylpiperazin-2-ylidene)amino]-4-fluoro-N-phenylbenzamide
CID 71627322
3-[4-(Dimethylamino)phenyl]-2-(4-oxo-3,4-dihydro-2-quinazolinyl)acrylonitrile
CID 135419124
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
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
2-Amino-6-({prop-2-ynyl-[4-(2,2,2-trifluoro-acetyl)-phenyl]-amino}-methyl)-3H-quinazolin-4-one
CID 135855761
4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzamide
CID 135855764

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzonitrile?
The IUPAC name of 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzonitrile (CID 135855753) is 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzonitrile.
What is the SMILES notation for 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzonitrile?
The canonical SMILES for 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzonitrile is C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzonitrile?
The InChIKey is MZDJMEWMEZJEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O/c1-2-9-24(15-6-3-13(11-20)4-7-15)12-14-5-8-17-16(10-14)18(25)23-19(21)22-17/h1,3-8,10H,9,12H2,(H3,21,22,23,25).
What are the key properties of 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzonitrile?
4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzonitrile has a molecular weight of 329.36 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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]benzonitrile is sourced from PubChem (CID 135855753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).