5-(2,5-dimethoxyphenyl)-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione

C21H23N3O5 — CID 3243488

IUPAC5-(2,5-dimethoxyphenyl)-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCOc1ccc(OC)c(C2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C21H23N3O5/c1-23-19-18(20(26)24(2)21(23)27)16(17-13(22-19)6-5-7-14(17)25)12-10-11(28-3)8-9-15(12)29-4/h8-10,16,22H,5-7H2,1-4H3
InChIKeyULWPEBXPVBAHPY-UHFFFAOYSA-N
MW397.43 g/mol
LogP1.67
Rot. Bonds3

About 5-(2,5-dimethoxyphenyl)-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione

5-(2,5-dimethoxyphenyl)-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 3243488) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 5-(2,5-dimethoxyphenyl)-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name5-(2,5-dimethoxyphenyl)-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID3243488
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name5-(2,5-dimethoxyphenyl)-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCOc1ccc(OC)c(C2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C21H23N3O5/c1-23-19-18(20(26)24(2)21(23)27)16(17-13(22-19)6-5-7-14(17)25)12-10-11(28-3)8-9-15(12)29-4/h8-10,16,22H,5-7H2,1-4H3
InChIKeyULWPEBXPVBAHPY-UHFFFAOYSA-N
XLogP1.67
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(2,5-dimethoxyphenyl)-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione 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-(2,5-dimethoxyphenyl)-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of 5-(2,5-dimethoxyphenyl)-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione (CID 3243488) is 5-(2,5-dimethoxyphenyl)-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for 5-(2,5-dimethoxyphenyl)-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for 5-(2,5-dimethoxyphenyl)-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione is COc1ccc(OC)c(C2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 5-(2,5-dimethoxyphenyl)-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is ULWPEBXPVBAHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-23-19-18(20(26)24(2)21(23)27)16(17-13(22-19)6-5-7-14(17)25)12-10-11(28-3)8-9-15(12)29-4/h8-10,16,22H,5-7H2,1-4H3.
What are the key properties of 5-(2,5-dimethoxyphenyl)-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
5-(2,5-dimethoxyphenyl)-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 397.43 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethoxyphenyl)-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 3243488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).