2-[7-(4-methoxyphenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide

C23H28N6O4 — CID 53116147

IUPAC2-[7-(4-methoxyphenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESCOc1ccc(-c2ncc3c(=O)n(CC(=O)NCCCN4CCCC4)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C23H28N6O4/c1-27-21-18(14-25-20(26-21)16-6-8-17(33-2)9-7-16)22(31)29(23(27)32)15-19(30)24-10-5-13-28-11-3-4-12-28/h6-9,14H,3-5,10-13,15H2,1-2H3,(H,24,30)
InChIKeyKSZRPLOLBHOOKB-UHFFFAOYSA-N
MW452.52 g/mol
LogP0.77
Rot. Bonds8

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

2-[7-(4-methoxyphenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide (PubChem CID 53116147) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is 2-[7-(4-methoxyphenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[7-(4-methoxyphenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
PubChem CID53116147
Molecular FormulaC23H28N6O4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC Name2-[7-(4-methoxyphenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESCOc1ccc(-c2ncc3c(=O)n(CC(=O)NCCCN4CCCC4)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C23H28N6O4/c1-27-21-18(14-25-20(26-21)16-6-8-17(33-2)9-7-16)22(31)29(23(27)32)15-19(30)24-10-5-13-28-11-3-4-12-28/h6-9,14H,3-5,10-13,15H2,1-2H3,(H,24,30)
InChIKeyKSZRPLOLBHOOKB-UHFFFAOYSA-N
XLogP0.77
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 53116304
N-(furan-2-ylmethyl)-2-[7-(4-methoxyphenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116135
7-(4-methoxyphenyl)-1-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116129
3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-(4-methoxyphenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116142
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-ethoxypropyl)acetamide
CID 53116253
7-(4-methoxyphenyl)-1-methyl-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 20973874
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-(5-chloro-2-methoxyphenyl)-2-[7-(4-methoxyphenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116124
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 53116241
N-(2,4-dimethoxyphenyl)-2-(1-methyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-3-yl)acetamide
CID 53116413
2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 53116305

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-methoxyphenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The IUPAC name of 2-[7-(4-methoxyphenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide (CID 53116147) is 2-[7-(4-methoxyphenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-[7-(4-methoxyphenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The canonical SMILES for 2-[7-(4-methoxyphenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide is COc1ccc(-c2ncc3c(=O)n(CC(=O)NCCCN4CCCC4)c(=O)n(C)c3n2)cc1.
What is the InChIKey of 2-[7-(4-methoxyphenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The InChIKey is KSZRPLOLBHOOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4/c1-27-21-18(14-25-20(26-21)16-6-8-17(33-2)9-7-16)22(31)29(23(27)32)15-19(30)24-10-5-13-28-11-3-4-12-28/h6-9,14H,3-5,10-13,15H2,1-2H3,(H,24,30).
What are the key properties of 2-[7-(4-methoxyphenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide?
2-[7-(4-methoxyphenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide has a molecular weight of 452.52 g/mol, XLogP of 0.77, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-methoxyphenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide is sourced from PubChem (CID 53116147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).