2-(6,7-dimethoxyquinazolin-4-yl)-2-oxoacetaldehyde

C12H10N2O4 — CID 174905509

IUPAC2-(6,7-dimethoxyquinazolin-4-yl)-2-oxoacetaldehyde
SMILESCOc1cc2ncnc(C(=O)C=O)c2cc1OC
InChIInChI=1S/C12H10N2O4/c1-17-10-3-7-8(4-11(10)18-2)13-6-14-12(7)9(16)5-15/h3-6H,1-2H3
InChIKeyBEGVNPYOKFEARD-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.03
Rot. Bonds4

About 2-(6,7-dimethoxyquinazolin-4-yl)-2-oxoacetaldehyde

2-(6,7-dimethoxyquinazolin-4-yl)-2-oxoacetaldehyde (PubChem CID 174905509) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 2-(6,7-dimethoxyquinazolin-4-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(6,7-dimethoxyquinazolin-4-yl)-2-oxoacetaldehyde
PubChem CID174905509
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name2-(6,7-dimethoxyquinazolin-4-yl)-2-oxoacetaldehyde
SMILESCOc1cc2ncnc(C(=O)C=O)c2cc1OC
InChIInChI=1S/C12H10N2O4/c1-17-10-3-7-8(4-11(10)18-2)13-6-14-12(7)9(16)5-15/h3-6H,1-2H3
InChIKeyBEGVNPYOKFEARD-UHFFFAOYSA-N
XLogP1.03
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethoxy-4-methylquinazoline
CID 4319422
2-(7-aminoquinazolin-4-yl)-2-oxoacetaldehyde
CID 174444036
(4-chloro-7-methoxyquinazolin-6-yl) acetate;hydrochloride
CID 22022159
N-(6,7-dimethoxyquinazolin-4-yl)-2,2-dimethylpropanamide
CID 155236083
(2S)-2-[(6,7-dimethoxyquinazolin-4-yl)amino]propanoate
CID 7174370
(4-chloro-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate
CID 122446171
6,7-dimethoxy-4-propylquinazoline
CID 4077807
4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 86756553
6,7-dimethoxy-4-pyrrol-1-ylquinazoline
CID 141163176
2-[(6,7-dimethoxyquinazolin-4-yl)amino]butanedioic acid
CID 21002993
3-(6,7-dimethoxyquinazolin-4-yl)oxybenzaldehyde
CID 76847933
2-[1-[(6,7-dimethoxyquinazolin-4-yl)-ethylamino]propylidene]propanedioic acid
CID 70483776

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxyquinazolin-4-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(6,7-dimethoxyquinazolin-4-yl)-2-oxoacetaldehyde (CID 174905509) is 2-(6,7-dimethoxyquinazolin-4-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(6,7-dimethoxyquinazolin-4-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(6,7-dimethoxyquinazolin-4-yl)-2-oxoacetaldehyde is COc1cc2ncnc(C(=O)C=O)c2cc1OC.
What is the InChIKey of 2-(6,7-dimethoxyquinazolin-4-yl)-2-oxoacetaldehyde?
The InChIKey is BEGVNPYOKFEARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-17-10-3-7-8(4-11(10)18-2)13-6-14-12(7)9(16)5-15/h3-6H,1-2H3.
What are the key properties of 2-(6,7-dimethoxyquinazolin-4-yl)-2-oxoacetaldehyde?
2-(6,7-dimethoxyquinazolin-4-yl)-2-oxoacetaldehyde has a molecular weight of 246.22 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxyquinazolin-4-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 174905509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).