N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2,5-dichlorophenoxy)-N-pentylacetamide

C21H28Cl2N4O4 — CID 24562984

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2,5-dichlorophenoxy)-N-pentylacetamide
SMILESCCCCCN(C(=O)COc1cc(Cl)ccc1Cl)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C21H28Cl2N4O4/c1-3-5-7-11-26(17(28)13-31-16-12-14(22)8-9-15(16)23)18-19(24)27(10-6-4-2)21(30)25-20(18)29/h8-9,12H,3-7,10-11,13,24H2,1-2H3,(H,25,29,30)
InChIKeyLZHSKQWLAZCGNB-UHFFFAOYSA-N
MW471.39 g/mol
LogP3.83
Rot. Bonds11

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2,5-dichlorophenoxy)-N-pentylacetamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2,5-dichlorophenoxy)-N-pentylacetamide (PubChem CID 24562984) has the molecular formula C21H28Cl2N4O4 and a molecular weight of 471.39 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2,5-dichlorophenoxy)-N-pentylacetamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2,5-dichlorophenoxy)-N-pentylacetamide
PubChem CID24562984
Molecular FormulaC21H28Cl2N4O4
Molecular Weight471.39 g/mol
Exact Mass470.15
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2,5-dichlorophenoxy)-N-pentylacetamide
SMILESCCCCCN(C(=O)COc1cc(Cl)ccc1Cl)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C21H28Cl2N4O4/c1-3-5-7-11-26(17(28)13-31-16-12-14(22)8-9-15(16)23)18-19(24)27(10-6-4-2)21(30)25-20(18)29/h8-9,12H,3-7,10-11,13,24H2,1-2H3,(H,25,29,30)
InChIKeyLZHSKQWLAZCGNB-UHFFFAOYSA-N
XLogP3.83
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2,5-dichlorophenoxy)-N-ethylacetamide
CID 27930614
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(2,4-dichlorophenoxy)acetamide
CID 4805501
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3,4-difluorobenzoate
CID 30307006
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2-fluorophenoxy)-N-(2-methoxyethyl)acetamide
CID 7505925
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3-(2-chlorophenyl)propanoate
CID 29323013
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3,6-dichloro-N-pentylpyridine-2-carboxamide
CID 26205838
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-6-chloro-2-methyl-N-pentylquinoline-3-carboxamide
CID 55478385
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(4-methylphenoxy)-N-pentylbutanamide
CID 26205772
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(4-phenoxyphenoxy)-N-propylacetamide
CID 16594294
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethylphenoxy)-N-pentylpropanamide
CID 55573828
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2-chlorophenoxy)-N-propylacetamide
CID 4814880
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butylpentanamide
CID 31491993

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2,5-dichlorophenoxy)-N-pentylacetamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2,5-dichlorophenoxy)-N-pentylacetamide (CID 24562984) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2,5-dichlorophenoxy)-N-pentylacetamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2,5-dichlorophenoxy)-N-pentylacetamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2,5-dichlorophenoxy)-N-pentylacetamide is CCCCCN(C(=O)COc1cc(Cl)ccc1Cl)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2,5-dichlorophenoxy)-N-pentylacetamide?
The InChIKey is LZHSKQWLAZCGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N4O4/c1-3-5-7-11-26(17(28)13-31-16-12-14(22)8-9-15(16)23)18-19(24)27(10-6-4-2)21(30)25-20(18)29/h8-9,12H,3-7,10-11,13,24H2,1-2H3,(H,25,29,30).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2,5-dichlorophenoxy)-N-pentylacetamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2,5-dichlorophenoxy)-N-pentylacetamide has a molecular weight of 471.39 g/mol, XLogP of 3.83, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2,5-dichlorophenoxy)-N-pentylacetamide is sourced from PubChem (CID 24562984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).