2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]ethene-1,1,2-tricarbonitrile

C14H10N6O — CID 168610026

IUPAC2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]ethene-1,1,2-tricarbonitrile
SMILESCN1C(=O)NCc2c(NC(C#N)=C(C#N)C#N)cccc21
InChIInChI=1S/C14H10N6O/c1-20-13-4-2-3-11(10(13)8-18-14(20)21)19-12(7-17)9(5-15)6-16/h2-4,19H,8H2,1H3,(H,18,21)
InChIKeyIMCQCMYGQVGYHO-UHFFFAOYSA-N
MW278.28 g/mol
LogP1.58
Rot. Bonds2

About 2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]ethene-1,1,2-tricarbonitrile

2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]ethene-1,1,2-tricarbonitrile (PubChem CID 168610026) has the molecular formula C14H10N6O and a molecular weight of 278.28 g/mol. Its IUPAC name is 2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]ethene-1,1,2-tricarbonitrile
PubChem CID168610026
Molecular FormulaC14H10N6O
Molecular Weight278.28 g/mol
Exact Mass278.09
IUPAC Name2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]ethene-1,1,2-tricarbonitrile
SMILESCN1C(=O)NCc2c(NC(C#N)=C(C#N)C#N)cccc21
InChIInChI=1S/C14H10N6O/c1-20-13-4-2-3-11(10(13)8-18-14(20)21)19-12(7-17)9(5-15)6-16/h2-4,19H,8H2,1H3,(H,18,21)
InChIKeyIMCQCMYGQVGYHO-UHFFFAOYSA-N
XLogP1.58
TPSA115.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]ethene-1,1,2-tricarbonitrile (CID 168610026) is 2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]ethene-1,1,2-tricarbonitrile is CN1C(=O)NCc2c(NC(C#N)=C(C#N)C#N)cccc21.
What is the InChIKey of 2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]ethene-1,1,2-tricarbonitrile?
The InChIKey is IMCQCMYGQVGYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6O/c1-20-13-4-2-3-11(10(13)8-18-14(20)21)19-12(7-17)9(5-15)6-16/h2-4,19H,8H2,1H3,(H,18,21).
What are the key properties of 2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]ethene-1,1,2-tricarbonitrile?
2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]ethene-1,1,2-tricarbonitrile has a molecular weight of 278.28 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168610026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).