2,2-dimethyl-3-(propan-2-ylideneamino)-1H-quinazolin-4-one

C13H17N3O — CID 949175

IUPAC2,2-dimethyl-3-(propan-2-ylideneamino)-1H-quinazolin-4-one
SMILESCC(C)=NN1C(=O)c2ccccc2NC1(C)C
InChIInChI=1S/C13H17N3O/c1-9(2)15-16-12(17)10-7-5-6-8-11(10)14-13(16,3)4/h5-8,14H,1-4H3
InChIKeyIYFQTKRPLULTFL-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.69
Rot. Bonds1

About 2,2-dimethyl-3-(propan-2-ylideneamino)-1H-quinazolin-4-one

2,2-dimethyl-3-(propan-2-ylideneamino)-1H-quinazolin-4-one (PubChem CID 949175) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2,2-dimethyl-3-(propan-2-ylideneamino)-1H-quinazolin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-3-(propan-2-ylideneamino)-1H-quinazolin-4-one
PubChem CID949175
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2,2-dimethyl-3-(propan-2-ylideneamino)-1H-quinazolin-4-one
SMILESCC(C)=NN1C(=O)c2ccccc2NC1(C)C
InChIInChI=1S/C13H17N3O/c1-9(2)15-16-12(17)10-7-5-6-8-11(10)14-13(16,3)4/h5-8,14H,1-4H3
InChIKeyIYFQTKRPLULTFL-UHFFFAOYSA-N
XLogP2.69
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(propan-2-ylideneamino)-1H-quinazolin-4-one?
The IUPAC name of 2,2-dimethyl-3-(propan-2-ylideneamino)-1H-quinazolin-4-one (CID 949175) is 2,2-dimethyl-3-(propan-2-ylideneamino)-1H-quinazolin-4-one.
What is the SMILES notation for 2,2-dimethyl-3-(propan-2-ylideneamino)-1H-quinazolin-4-one?
The canonical SMILES for 2,2-dimethyl-3-(propan-2-ylideneamino)-1H-quinazolin-4-one is CC(C)=NN1C(=O)c2ccccc2NC1(C)C.
What is the InChIKey of 2,2-dimethyl-3-(propan-2-ylideneamino)-1H-quinazolin-4-one?
The InChIKey is IYFQTKRPLULTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9(2)15-16-12(17)10-7-5-6-8-11(10)14-13(16,3)4/h5-8,14H,1-4H3.
What are the key properties of 2,2-dimethyl-3-(propan-2-ylideneamino)-1H-quinazolin-4-one?
2,2-dimethyl-3-(propan-2-ylideneamino)-1H-quinazolin-4-one has a molecular weight of 231.30 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(propan-2-ylideneamino)-1H-quinazolin-4-one is sourced from PubChem (CID 949175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).