[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate

C24H33ClN4O6 — CID 16502047

IUPAC[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate
SMILESCCCCN(C(=O)COC(=O)CCCOc1ccc(Cl)c(C)c1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C24H33ClN4O6/c1-4-6-12-28(21-22(26)29(11-5-2)24(33)27-23(21)32)19(30)15-35-20(31)8-7-13-34-17-9-10-18(25)16(3)14-17/h9-10,14H,4-8,11-13,15,26H2,1-3H3,(H,27,32,33)
InChIKeyHCENPEDNATXOOE-UHFFFAOYSA-N
MW509.00 g/mol
LogP3.03
Rot. Bonds13

About [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate

[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate (PubChem CID 16502047) has the molecular formula C24H33ClN4O6 and a molecular weight of 509.00 g/mol. Its IUPAC name is [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate.

Molecular Properties

Compound Name[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate
PubChem CID16502047
Molecular FormulaC24H33ClN4O6
Molecular Weight509.00 g/mol
Exact Mass508.21
IUPAC Name[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate
SMILESCCCCN(C(=O)COC(=O)CCCOc1ccc(Cl)c(C)c1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C24H33ClN4O6/c1-4-6-12-28(21-22(26)29(11-5-2)24(33)27-23(21)32)19(30)15-35-20(31)8-7-13-34-17-9-10-18(25)16(3)14-17/h9-10,14H,4-8,11-13,15,26H2,1-3H3,(H,27,32,33)
InChIKeyHCENPEDNATXOOE-UHFFFAOYSA-N
XLogP3.03
TPSA136.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.00
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethylphenoxy)-N-pentylpropanamide
CID 55573828
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-naphthalen-2-yloxyacetamide
CID 16614219
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(4-methylphenoxy)-N-pentylbutanamide
CID 26205772
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-methylpropanoate
CID 7782512
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4-chlorobutanamide
CID 2113269
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3-(2-chlorophenyl)propanoate
CID 29323013
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2651030
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 1,5-dimethylpyrrole-2-carboxylate
CID 38866104
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 55394589
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-bromobenzoate
CID 2650940
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 16540237
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2,5-dichlorophenoxy)-N-pentylacetamide
CID 24562984

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate?
The IUPAC name of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate (CID 16502047) is [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate.
What is the SMILES notation for [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate?
The canonical SMILES for [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate is CCCCN(C(=O)COC(=O)CCCOc1ccc(Cl)c(C)c1)c1c(N)n(CCC)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate?
The InChIKey is HCENPEDNATXOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O6/c1-4-6-12-28(21-22(26)29(11-5-2)24(33)27-23(21)32)19(30)15-35-20(31)8-7-13-34-17-9-10-18(25)16(3)14-17/h9-10,14H,4-8,11-13,15,26H2,1-3H3,(H,27,32,33).
What are the key properties of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate?
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate has a molecular weight of 509.00 g/mol, XLogP of 3.03, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate is sourced from PubChem (CID 16502047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).