1-(6-amino-4-oxo-3H-quinazolin-2-yl)pyrrole-2-carbonitrile

C13H9N5O — CID 136809425

IUPAC1-(6-amino-4-oxo-3H-quinazolin-2-yl)pyrrole-2-carbonitrile
SMILESN#Cc1cccn1-c1nc2ccc(N)cc2c(=O)[nH]1
InChIInChI=1S/C13H9N5O/c14-7-9-2-1-5-18(9)13-16-11-4-3-8(15)6-10(11)12(19)17-13/h1-6H,15H2,(H,16,17,19)
InChIKeyODIKOYZCSSESCH-UHFFFAOYSA-N
MW251.25 g/mol
LogP1.17
Rot. Bonds1

About 1-(6-amino-4-oxo-3H-quinazolin-2-yl)pyrrole-2-carbonitrile

1-(6-amino-4-oxo-3H-quinazolin-2-yl)pyrrole-2-carbonitrile (PubChem CID 136809425) has the molecular formula C13H9N5O and a molecular weight of 251.25 g/mol. Its IUPAC name is 1-(6-amino-4-oxo-3H-quinazolin-2-yl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(6-amino-4-oxo-3H-quinazolin-2-yl)pyrrole-2-carbonitrile
PubChem CID136809425
Molecular FormulaC13H9N5O
Molecular Weight251.25 g/mol
Exact Mass251.08
IUPAC Name1-(6-amino-4-oxo-3H-quinazolin-2-yl)pyrrole-2-carbonitrile
SMILESN#Cc1cccn1-c1nc2ccc(N)cc2c(=O)[nH]1
InChIInChI=1S/C13H9N5O/c14-7-9-2-1-5-18(9)13-16-11-4-3-8(15)6-10(11)12(19)17-13/h1-6H,15H2,(H,16,17,19)
InChIKeyODIKOYZCSSESCH-UHFFFAOYSA-N
XLogP1.17
TPSA100.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-amino-4-oxo-3H-quinazolin-2-yl)oxy]benzonitrile
CID 136809460
6-amino-2-morpholin-4-yl-3H-quinazolin-4-one
CID 136808511
6-amino-2-(4-methylpiperazin-1-yl)-3H-quinazolin-4-one
CID 136808513
6-amino-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3H-quinazolin-4-one
CID 136809137
6-amino-2-(2-ethyl-5-methylpyrrolidin-1-yl)-3H-quinazolin-4-one
CID 136809226
1-(4-amino-2-chlorophenyl)pyrrole-2-carbonitrile
CID 114649933
6-amino-2-(3-methylpiperidin-1-yl)-3H-quinazolin-4-one
CID 136808516
6-amino-2-methylsulfanyl-3H-quinazolin-4-one
CID 136809642
6-amino-2-(2-methylphenoxy)-3H-quinazolin-4-one
CID 136809447
1-(4,6-dimethylpyrimidin-2-yl)pyrrole-2-carbonitrile
CID 114653466
4-(6-amino-4-oxo-3H-quinazolin-2-yl)morpholine-3-carboxamide
CID 136809221
6-amino-2-(2,2-dimethylhydrazinyl)-3H-quinazolin-4-one
CID 136809214

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-4-oxo-3H-quinazolin-2-yl)pyrrole-2-carbonitrile?
The IUPAC name of 1-(6-amino-4-oxo-3H-quinazolin-2-yl)pyrrole-2-carbonitrile (CID 136809425) is 1-(6-amino-4-oxo-3H-quinazolin-2-yl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-(6-amino-4-oxo-3H-quinazolin-2-yl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-(6-amino-4-oxo-3H-quinazolin-2-yl)pyrrole-2-carbonitrile is N#Cc1cccn1-c1nc2ccc(N)cc2c(=O)[nH]1.
What is the InChIKey of 1-(6-amino-4-oxo-3H-quinazolin-2-yl)pyrrole-2-carbonitrile?
The InChIKey is ODIKOYZCSSESCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O/c14-7-9-2-1-5-18(9)13-16-11-4-3-8(15)6-10(11)12(19)17-13/h1-6H,15H2,(H,16,17,19).
What are the key properties of 1-(6-amino-4-oxo-3H-quinazolin-2-yl)pyrrole-2-carbonitrile?
1-(6-amino-4-oxo-3H-quinazolin-2-yl)pyrrole-2-carbonitrile has a molecular weight of 251.25 g/mol, XLogP of 1.17, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-4-oxo-3H-quinazolin-2-yl)pyrrole-2-carbonitrile is sourced from PubChem (CID 136809425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).