2-[[(3-methyl-4-oxoquinazolin-7-yl)amino]methylidene]propanedinitrile

C13H9N5O — CID 167938945

IUPAC2-[[(3-methyl-4-oxoquinazolin-7-yl)amino]methylidene]propanedinitrile
SMILESCn1cnc2cc(NC=C(C#N)C#N)ccc2c1=O
InChIInChI=1S/C13H9N5O/c1-18-8-17-12-4-10(2-3-11(12)13(18)19)16-7-9(5-14)6-15/h2-4,7-8,16H,1H3
InChIKeyVEFOSCSKTIWPBW-UHFFFAOYSA-N
MW251.25 g/mol
LogP1.28
Rot. Bonds2

About 2-[[(3-methyl-4-oxoquinazolin-7-yl)amino]methylidene]propanedinitrile

2-[[(3-methyl-4-oxoquinazolin-7-yl)amino]methylidene]propanedinitrile (PubChem CID 167938945) has the molecular formula C13H9N5O and a molecular weight of 251.25 g/mol. Its IUPAC name is 2-[[(3-methyl-4-oxoquinazolin-7-yl)amino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[(3-methyl-4-oxoquinazolin-7-yl)amino]methylidene]propanedinitrile
PubChem CID167938945
Molecular FormulaC13H9N5O
Molecular Weight251.25 g/mol
Exact Mass251.08
IUPAC Name2-[[(3-methyl-4-oxoquinazolin-7-yl)amino]methylidene]propanedinitrile
SMILESCn1cnc2cc(NC=C(C#N)C#N)ccc2c1=O
InChIInChI=1S/C13H9N5O/c1-18-8-17-12-4-10(2-3-11(12)13(18)19)16-7-9(5-14)6-15/h2-4,7-8,16H,1H3
InChIKeyVEFOSCSKTIWPBW-UHFFFAOYSA-N
XLogP1.28
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-7-[2-(methylamino)ethylamino]quinazolin-4-one
CID 142210275
6-fluoro-N-(3-methyl-4-oxoquinazolin-7-yl)naphthalene-1-carboxamide
CID 167968893
N-(4-ethylphenyl)-3-methyl-4-oxoquinazoline-7-carboxamide
CID 58574227
methyl 5-(2,2-dicyanoethenylamino)-1-methylindazole-3-carboxylate
CID 168544733
3-methyl-7-(2-phenylethynyl)quinazolin-4-one
CID 58574174
2-[(4-hydroxy-3-propan-2-ylanilino)methylidene]propanedinitrile
CID 168545003
4-(2,2-dicyanoethenylamino)benzoic acid
CID 168511874
2-[[(1-methoxyisoquinolin-7-yl)amino]methylidene]propanedinitrile
CID 168543664
3-[4-(3-methyl-4-oxoquinazolin-7-yl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 126896874
5-(2,2-dicyanoethenylamino)-2-methylbenzenesulfonamide
CID 168545463
2-[(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)methylidene]propanedinitrile
CID 168541781
3-(2-hydroxyethyl)-7-methylquinazolin-4-one
CID 117264165

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-methyl-4-oxoquinazolin-7-yl)amino]methylidene]propanedinitrile?
The IUPAC name of 2-[[(3-methyl-4-oxoquinazolin-7-yl)amino]methylidene]propanedinitrile (CID 167938945) is 2-[[(3-methyl-4-oxoquinazolin-7-yl)amino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[(3-methyl-4-oxoquinazolin-7-yl)amino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[(3-methyl-4-oxoquinazolin-7-yl)amino]methylidene]propanedinitrile is Cn1cnc2cc(NC=C(C#N)C#N)ccc2c1=O.
What is the InChIKey of 2-[[(3-methyl-4-oxoquinazolin-7-yl)amino]methylidene]propanedinitrile?
The InChIKey is VEFOSCSKTIWPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O/c1-18-8-17-12-4-10(2-3-11(12)13(18)19)16-7-9(5-14)6-15/h2-4,7-8,16H,1H3.
What are the key properties of 2-[[(3-methyl-4-oxoquinazolin-7-yl)amino]methylidene]propanedinitrile?
2-[[(3-methyl-4-oxoquinazolin-7-yl)amino]methylidene]propanedinitrile has a molecular weight of 251.25 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-methyl-4-oxoquinazolin-7-yl)amino]methylidene]propanedinitrile is sourced from PubChem (CID 167938945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).