5-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)-2-methoxybenzaldehyde

C22H18N4O2 — CID 87622899

IUPAC5-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)-2-methoxybenzaldehyde
SMILESCOc1ccc(-c2ccc3nc(N)nc(Cc4ccccc4)c3n2)cc1C=O
InChIInChI=1S/C22H18N4O2/c1-28-20-10-7-15(12-16(20)13-27)17-8-9-18-21(24-17)19(26-22(23)25-18)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3,(H2,23,25,26)
InChIKeyXSMKJUHQTJCKNG-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.69
Rot. Bonds5

About 5-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)-2-methoxybenzaldehyde

5-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)-2-methoxybenzaldehyde (PubChem CID 87622899) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is 5-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)-2-methoxybenzaldehyde.

Molecular Properties

Compound Name5-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)-2-methoxybenzaldehyde
PubChem CID87622899
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Name5-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)-2-methoxybenzaldehyde
SMILESCOc1ccc(-c2ccc3nc(N)nc(Cc4ccccc4)c3n2)cc1C=O
InChIInChI=1S/C22H18N4O2/c1-28-20-10-7-15(12-16(20)13-27)17-8-9-18-21(24-17)19(26-22(23)25-18)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3,(H2,23,25,26)
InChIKeyXSMKJUHQTJCKNG-UHFFFAOYSA-N
XLogP3.69
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)-2-methoxybenzaldehyde 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 5-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)-2-methoxybenzaldehyde?
The IUPAC name of 5-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)-2-methoxybenzaldehyde (CID 87622899) is 5-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)-2-methoxybenzaldehyde.
What is the SMILES notation for 5-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)-2-methoxybenzaldehyde?
The canonical SMILES for 5-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)-2-methoxybenzaldehyde is COc1ccc(-c2ccc3nc(N)nc(Cc4ccccc4)c3n2)cc1C=O.
What is the InChIKey of 5-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)-2-methoxybenzaldehyde?
The InChIKey is XSMKJUHQTJCKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2/c1-28-20-10-7-15(12-16(20)13-27)17-8-9-18-21(24-17)19(26-22(23)25-18)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3,(H2,23,25,26).
What are the key properties of 5-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)-2-methoxybenzaldehyde?
5-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)-2-methoxybenzaldehyde has a molecular weight of 370.41 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)-2-methoxybenzaldehyde is sourced from PubChem (CID 87622899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).