2-[[(7-methyl-4-oxo-3H-quinazolin-8-yl)amino]methylidene]propanedinitrile

C13H9N5O — CID 168545078

IUPAC2-[[(7-methyl-4-oxo-3H-quinazolin-8-yl)amino]methylidene]propanedinitrile
SMILESCc1ccc2c(=O)[nH]cnc2c1NC=C(C#N)C#N
InChIInChI=1S/C13H9N5O/c1-8-2-3-10-12(17-7-18-13(10)19)11(8)16-6-9(4-14)5-15/h2-3,6-7,16H,1H3,(H,17,18,19)
InChIKeyHAOYRKJEYZRDNJ-UHFFFAOYSA-N
MW251.25 g/mol
LogP1.57
Rot. Bonds2

About 2-[[(7-methyl-4-oxo-3H-quinazolin-8-yl)amino]methylidene]propanedinitrile

2-[[(7-methyl-4-oxo-3H-quinazolin-8-yl)amino]methylidene]propanedinitrile (PubChem CID 168545078) has the molecular formula C13H9N5O and a molecular weight of 251.25 g/mol. Its IUPAC name is 2-[[(7-methyl-4-oxo-3H-quinazolin-8-yl)amino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[(7-methyl-4-oxo-3H-quinazolin-8-yl)amino]methylidene]propanedinitrile
PubChem CID168545078
Molecular FormulaC13H9N5O
Molecular Weight251.25 g/mol
Exact Mass251.08
IUPAC Name2-[[(7-methyl-4-oxo-3H-quinazolin-8-yl)amino]methylidene]propanedinitrile
SMILESCc1ccc2c(=O)[nH]cnc2c1NC=C(C#N)C#N
InChIInChI=1S/C13H9N5O/c1-8-2-3-10-12(17-7-18-13(10)19)11(8)16-6-9(4-14)5-15/h2-3,6-7,16H,1H3,(H,17,18,19)
InChIKeyHAOYRKJEYZRDNJ-UHFFFAOYSA-N
XLogP1.57
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(7-methyl-4-oxo-3H-quinazolin-8-yl)amino]methylidene]propanedinitrile with MolForge

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Related Compounds

4-methyl-N-(7-methyl-4-oxo-3H-quinazolin-8-yl)benzenesulfonamide
CID 169373092
8-fluoro-7-methoxy-3H-quinazolin-4-one
CID 136983588
8-(methylaminomethyl)-3H-pyrido[3,4-d]pyrimidin-4-one
CID 138511709
4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxylic acid
CID 163272160
2-[(3H-benzimidazol-5-ylamino)methylidene]propanedinitrile
CID 14245677
4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxamide
CID 136591240
3,7-dihydropyrrolo[2,3-h]quinazolin-4-one
CID 152522842
tert-butyl N-[(2R)-4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-8-yl)amino]butan-2-yl]carbamate
CID 137153000
8-chloro-5-methyl-3H-quinazolin-4-one
CID 136862978
5-chloro-8-methyl-3H-quinazolin-4-one
CID 136922473
6-(4-fluorophenyl)-8-methyl-3H-quinazolin-4-one
CID 155354014
5-(2,2-dicyanoethenylamino)-2-methylbenzenesulfonamide
CID 168545463

Frequently Asked Questions

What is the IUPAC name of 2-[[(7-methyl-4-oxo-3H-quinazolin-8-yl)amino]methylidene]propanedinitrile?
The IUPAC name of 2-[[(7-methyl-4-oxo-3H-quinazolin-8-yl)amino]methylidene]propanedinitrile (CID 168545078) is 2-[[(7-methyl-4-oxo-3H-quinazolin-8-yl)amino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[(7-methyl-4-oxo-3H-quinazolin-8-yl)amino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[(7-methyl-4-oxo-3H-quinazolin-8-yl)amino]methylidene]propanedinitrile is Cc1ccc2c(=O)[nH]cnc2c1NC=C(C#N)C#N.
What is the InChIKey of 2-[[(7-methyl-4-oxo-3H-quinazolin-8-yl)amino]methylidene]propanedinitrile?
The InChIKey is HAOYRKJEYZRDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O/c1-8-2-3-10-12(17-7-18-13(10)19)11(8)16-6-9(4-14)5-15/h2-3,6-7,16H,1H3,(H,17,18,19).
What are the key properties of 2-[[(7-methyl-4-oxo-3H-quinazolin-8-yl)amino]methylidene]propanedinitrile?
2-[[(7-methyl-4-oxo-3H-quinazolin-8-yl)amino]methylidene]propanedinitrile has a molecular weight of 251.25 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7-methyl-4-oxo-3H-quinazolin-8-yl)amino]methylidene]propanedinitrile is sourced from PubChem (CID 168545078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).