2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-ethoxypropyl)acetamide

C20H22ClN5O4 — CID 53116253

IUPAC2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-ethoxypropyl)acetamide
SMILESCCOCCCNC(=O)Cn1c(=O)c2cnc(-c3ccc(Cl)cc3)nc2n(C)c1=O
InChIInChI=1S/C20H22ClN5O4/c1-3-30-10-4-9-22-16(27)12-26-19(28)15-11-23-17(13-5-7-14(21)8-6-13)24-18(15)25(2)20(26)29/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,22,27)
InChIKeyJJXHGUOFCJBZTK-UHFFFAOYSA-N
MW431.88 g/mol
LogP1.35
Rot. Bonds8

About 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-ethoxypropyl)acetamide

2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-ethoxypropyl)acetamide (PubChem CID 53116253) has the molecular formula C20H22ClN5O4 and a molecular weight of 431.88 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-ethoxypropyl)acetamide.

Molecular Properties

Compound Name2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-ethoxypropyl)acetamide
PubChem CID53116253
Molecular FormulaC20H22ClN5O4
Molecular Weight431.88 g/mol
Exact Mass431.14
IUPAC Name2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-ethoxypropyl)acetamide
SMILESCCOCCCNC(=O)Cn1c(=O)c2cnc(-c3ccc(Cl)cc3)nc2n(C)c1=O
InChIInChI=1S/C20H22ClN5O4/c1-3-30-10-4-9-22-16(27)12-26-19(28)15-11-23-17(13-5-7-14(21)8-6-13)24-18(15)25(2)20(26)29/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,22,27)
InChIKeyJJXHGUOFCJBZTK-UHFFFAOYSA-N
XLogP1.35
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-ethoxypropyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-cycloheptylacetamide
CID 53116238
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]acetamide
CID 95087229
N-[3-(azepan-1-yl)propyl]-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116215
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)acetamide
CID 53116234
2-[7-(4-methoxyphenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 53116147
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 53116241
2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-(3-ethoxypropyl)acetamide
CID 17033120
N-(5-chloro-2-methoxyphenyl)-2-[7-(4-methoxyphenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116124
N-(4-ethoxyphenyl)-2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116306
7-(4-chlorophenyl)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116243
2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 53116304
N-[(4-ethylphenyl)methyl]-2-(1-methyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-3-yl)acetamide
CID 53116477

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-ethoxypropyl)acetamide?
The IUPAC name of 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-ethoxypropyl)acetamide (CID 53116253) is 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-ethoxypropyl)acetamide.
What is the SMILES notation for 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-ethoxypropyl)acetamide?
The canonical SMILES for 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-ethoxypropyl)acetamide is CCOCCCNC(=O)Cn1c(=O)c2cnc(-c3ccc(Cl)cc3)nc2n(C)c1=O.
What is the InChIKey of 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-ethoxypropyl)acetamide?
The InChIKey is JJXHGUOFCJBZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O4/c1-3-30-10-4-9-22-16(27)12-26-19(28)15-11-23-17(13-5-7-14(21)8-6-13)24-18(15)25(2)20(26)29/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,22,27).
What are the key properties of 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-ethoxypropyl)acetamide?
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-ethoxypropyl)acetamide has a molecular weight of 431.88 g/mol, XLogP of 1.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-ethoxypropyl)acetamide is sourced from PubChem (CID 53116253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).