6-(3,4-dimethoxyphenyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-amine;7-oxabicyclo[2.2.1]hepta-1,3,5-triene

C23H22N4O4 — CID 68841354

IUPAC6-(3,4-dimethoxyphenyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-amine;7-oxabicyclo[2.2.1]hepta-1,3,5-triene
SMILESCCOc1nc(N)nc2ccc(-c3ccc(OC)c(OC)c3)nc12.c1cc2ccc1o2
InChIInChI=1S/C17H18N4O3.C6H4O/c1-4-24-16-15-12(20-17(18)21-16)7-6-11(19-15)10-5-8-13(22-2)14(9-10)23-3;1-2-6-4-3-5(1)7-6/h5-9H,4H2,1-3H3,(H2,18,20,21);1-4H
InChIKeyKCCJFORIKQXRGP-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.56
Rot. Bonds5

About 6-(3,4-dimethoxyphenyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-amine;7-oxabicyclo[2.2.1]hepta-1,3,5-triene

6-(3,4-dimethoxyphenyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-amine;7-oxabicyclo[2.2.1]hepta-1,3,5-triene (PubChem CID 68841354) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-amine;7-oxabicyclo[2.2.1]hepta-1,3,5-triene.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-amine;7-oxabicyclo[2.2.1]hepta-1,3,5-triene
PubChem CID68841354
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name6-(3,4-dimethoxyphenyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-amine;7-oxabicyclo[2.2.1]hepta-1,3,5-triene
SMILESCCOc1nc(N)nc2ccc(-c3ccc(OC)c(OC)c3)nc12.c1cc2ccc1o2
InChIInChI=1S/C17H18N4O3.C6H4O/c1-4-24-16-15-12(20-17(18)21-16)7-6-11(19-15)10-5-8-13(22-2)14(9-10)23-3;1-2-6-4-3-5(1)7-6/h5-9H,4H2,1-3H3,(H2,18,20,21);1-4H
InChIKeyKCCJFORIKQXRGP-UHFFFAOYSA-N
XLogP4.56
TPSA105.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-(3,4-dimethoxyphenyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-amine;7-oxabicyclo[2.2.1]hepta-1,3,5-triene 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 6-(3,4-dimethoxyphenyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-amine;7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-amine;7-oxabicyclo[2.2.1]hepta-1,3,5-triene (CID 68841354) is 6-(3,4-dimethoxyphenyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-amine;7-oxabicyclo[2.2.1]hepta-1,3,5-triene.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-amine;7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-amine;7-oxabicyclo[2.2.1]hepta-1,3,5-triene is CCOc1nc(N)nc2ccc(-c3ccc(OC)c(OC)c3)nc12.c1cc2ccc1o2.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-amine;7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The InChIKey is KCCJFORIKQXRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3.C6H4O/c1-4-24-16-15-12(20-17(18)21-16)7-6-11(19-15)10-5-8-13(22-2)14(9-10)23-3;1-2-6-4-3-5(1)7-6/h5-9H,4H2,1-3H3,(H2,18,20,21);1-4H.
What are the key properties of 6-(3,4-dimethoxyphenyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-amine;7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
6-(3,4-dimethoxyphenyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-amine;7-oxabicyclo[2.2.1]hepta-1,3,5-triene has a molecular weight of 418.45 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-amine;7-oxabicyclo[2.2.1]hepta-1,3,5-triene is sourced from PubChem (CID 68841354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).