3-(2,4-diamino-6-methylquinazolin-7-yl)-4-ethoxybenzaldehyde

C18H18N4O2 — CID 53346508

IUPAC3-(2,4-diamino-6-methylquinazolin-7-yl)-4-ethoxybenzaldehyde
SMILESCCOc1ccc(C=O)cc1-c1cc2nc(N)nc(N)c2cc1C
InChIInChI=1S/C18H18N4O2/c1-3-24-16-5-4-11(9-23)7-13(16)12-8-15-14(6-10(12)2)17(19)22-18(20)21-15/h4-9H,3H2,1-2H3,(H4,19,20,21,22)
InChIKeyBDVALXKNVWZHIQ-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.98
Rot. Bonds4

About 3-(2,4-diamino-6-methylquinazolin-7-yl)-4-ethoxybenzaldehyde

3-(2,4-diamino-6-methylquinazolin-7-yl)-4-ethoxybenzaldehyde (PubChem CID 53346508) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 3-(2,4-diamino-6-methylquinazolin-7-yl)-4-ethoxybenzaldehyde.

Molecular Properties

Compound Name3-(2,4-diamino-6-methylquinazolin-7-yl)-4-ethoxybenzaldehyde
PubChem CID53346508
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name3-(2,4-diamino-6-methylquinazolin-7-yl)-4-ethoxybenzaldehyde
SMILESCCOc1ccc(C=O)cc1-c1cc2nc(N)nc(N)c2cc1C
InChIInChI=1S/C18H18N4O2/c1-3-24-16-5-4-11(9-23)7-13(16)12-8-15-14(6-10(12)2)17(19)22-18(20)21-15/h4-9H,3H2,1-2H3,(H4,19,20,21,22)
InChIKeyBDVALXKNVWZHIQ-UHFFFAOYSA-N
XLogP2.98
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(2,4-diamino-6-methylquinazolin-7-yl)-4-ethoxybenzaldehyde 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 3-(2,4-diamino-6-methylquinazolin-7-yl)-4-ethoxybenzaldehyde?
The IUPAC name of 3-(2,4-diamino-6-methylquinazolin-7-yl)-4-ethoxybenzaldehyde (CID 53346508) is 3-(2,4-diamino-6-methylquinazolin-7-yl)-4-ethoxybenzaldehyde.
What is the SMILES notation for 3-(2,4-diamino-6-methylquinazolin-7-yl)-4-ethoxybenzaldehyde?
The canonical SMILES for 3-(2,4-diamino-6-methylquinazolin-7-yl)-4-ethoxybenzaldehyde is CCOc1ccc(C=O)cc1-c1cc2nc(N)nc(N)c2cc1C.
What is the InChIKey of 3-(2,4-diamino-6-methylquinazolin-7-yl)-4-ethoxybenzaldehyde?
The InChIKey is BDVALXKNVWZHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-3-24-16-5-4-11(9-23)7-13(16)12-8-15-14(6-10(12)2)17(19)22-18(20)21-15/h4-9H,3H2,1-2H3,(H4,19,20,21,22).
What are the key properties of 3-(2,4-diamino-6-methylquinazolin-7-yl)-4-ethoxybenzaldehyde?
3-(2,4-diamino-6-methylquinazolin-7-yl)-4-ethoxybenzaldehyde has a molecular weight of 322.37 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-diamino-6-methylquinazolin-7-yl)-4-ethoxybenzaldehyde is sourced from PubChem (CID 53346508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).