N-[3-(azepan-1-yl)propyl]-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide

C25H31ClN6O3 — CID 53116215

IUPACN-[3-(azepan-1-yl)propyl]-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
SMILESCCn1c(=O)n(CC(=O)NCCCN2CCCCCC2)c(=O)c2cnc(-c3ccc(Cl)cc3)nc21
InChIInChI=1S/C25H31ClN6O3/c1-2-31-23-20(16-28-22(29-23)18-8-10-19(26)11-9-18)24(34)32(25(31)35)17-21(33)27-12-7-15-30-13-5-3-4-6-14-30/h8-11,16H,2-7,12-15,17H2,1H3,(H,27,33)
InChIKeyHPZIHKZVUAPEFV-UHFFFAOYSA-N
MW499.02 g/mol
LogP2.68
Rot. Bonds8

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

N-[3-(azepan-1-yl)propyl]-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide (PubChem CID 53116215) has the molecular formula C25H31ClN6O3 and a molecular weight of 499.02 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
PubChem CID53116215
Molecular FormulaC25H31ClN6O3
Molecular Weight499.02 g/mol
Exact Mass498.21
IUPAC NameN-[3-(azepan-1-yl)propyl]-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
SMILESCCn1c(=O)n(CC(=O)NCCCN2CCCCCC2)c(=O)c2cnc(-c3ccc(Cl)cc3)nc21
InChIInChI=1S/C25H31ClN6O3/c1-2-31-23-20(16-28-22(29-23)18-8-10-19(26)11-9-18)24(34)32(25(31)35)17-21(33)27-12-7-15-30-13-5-3-4-6-14-30/h8-11,16H,2-7,12-15,17H2,1H3,(H,27,33)
InChIKeyHPZIHKZVUAPEFV-UHFFFAOYSA-N
XLogP2.68
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.02
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-(3-ethoxypropyl)acetamide
CID 53116253
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
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-cycloheptylacetamide
CID 53116238
N-butyl-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-methylacetamide
CID 53116180
3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116358
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-(3-chloro-4-fluorophenyl)-2-(1-ethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-3-yl)acetamide
CID 53116353
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)acetamide
CID 53116234
7-(4-chlorophenyl)-1-methyl-3-(2-morpholin-4-yl-2-oxoethyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116245
3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(3-piperidin-1-ylpropyl)propanamide
CID 3617292

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide (CID 53116215) is N-[3-(azepan-1-yl)propyl]-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide is CCn1c(=O)n(CC(=O)NCCCN2CCCCCC2)c(=O)c2cnc(-c3ccc(Cl)cc3)nc21.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide?
The InChIKey is HPZIHKZVUAPEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O3/c1-2-31-23-20(16-28-22(29-23)18-8-10-19(26)11-9-18)24(34)32(25(31)35)17-21(33)27-12-7-15-30-13-5-3-4-6-14-30/h8-11,16H,2-7,12-15,17H2,1H3,(H,27,33).
What are the key properties of N-[3-(azepan-1-yl)propyl]-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide?
N-[3-(azepan-1-yl)propyl]-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide has a molecular weight of 499.02 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 53116215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).