methyl 2-amino-7,7-dimethyl-5-oxo-6,8-dihydroquinazoline-6-carboxylate

C12H15N3O3 — CID 66489404

IUPACmethyl 2-amino-7,7-dimethyl-5-oxo-6,8-dihydroquinazoline-6-carboxylate
SMILESCOC(=O)C1C(=O)c2cnc(N)nc2CC1(C)C
InChIInChI=1S/C12H15N3O3/c1-12(2)4-7-6(5-14-11(13)15-7)9(16)8(12)10(17)18-3/h5,8H,4H2,1-3H3,(H2,13,14,15)
InChIKeyRKBSCUCWPLHEGG-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.61
Rot. Bonds1

About methyl 2-amino-7,7-dimethyl-5-oxo-6,8-dihydroquinazoline-6-carboxylate

methyl 2-amino-7,7-dimethyl-5-oxo-6,8-dihydroquinazoline-6-carboxylate (PubChem CID 66489404) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 2-amino-7,7-dimethyl-5-oxo-6,8-dihydroquinazoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-7,7-dimethyl-5-oxo-6,8-dihydroquinazoline-6-carboxylate
PubChem CID66489404
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Namemethyl 2-amino-7,7-dimethyl-5-oxo-6,8-dihydroquinazoline-6-carboxylate
SMILESCOC(=O)C1C(=O)c2cnc(N)nc2CC1(C)C
InChIInChI=1S/C12H15N3O3/c1-12(2)4-7-6(5-14-11(13)15-7)9(16)8(12)10(17)18-3/h5,8H,4H2,1-3H3,(H2,13,14,15)
InChIKeyRKBSCUCWPLHEGG-UHFFFAOYSA-N
XLogP0.61
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 2-amino-7,7-dimethyl-5-oxo-6,8-dihydroquinazoline-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-7,7-dimethyl-5-oxo-6,8-dihydroquinazoline-6-carboxylate?
The IUPAC name of methyl 2-amino-7,7-dimethyl-5-oxo-6,8-dihydroquinazoline-6-carboxylate (CID 66489404) is methyl 2-amino-7,7-dimethyl-5-oxo-6,8-dihydroquinazoline-6-carboxylate.
What is the SMILES notation for methyl 2-amino-7,7-dimethyl-5-oxo-6,8-dihydroquinazoline-6-carboxylate?
The canonical SMILES for methyl 2-amino-7,7-dimethyl-5-oxo-6,8-dihydroquinazoline-6-carboxylate is COC(=O)C1C(=O)c2cnc(N)nc2CC1(C)C.
What is the InChIKey of methyl 2-amino-7,7-dimethyl-5-oxo-6,8-dihydroquinazoline-6-carboxylate?
The InChIKey is RKBSCUCWPLHEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-12(2)4-7-6(5-14-11(13)15-7)9(16)8(12)10(17)18-3/h5,8H,4H2,1-3H3,(H2,13,14,15).
What are the key properties of methyl 2-amino-7,7-dimethyl-5-oxo-6,8-dihydroquinazoline-6-carboxylate?
methyl 2-amino-7,7-dimethyl-5-oxo-6,8-dihydroquinazoline-6-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-7,7-dimethyl-5-oxo-6,8-dihydroquinazoline-6-carboxylate is sourced from PubChem (CID 66489404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).