[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3-(2-chlorophenyl)propanoate

C24H33ClN4O5 — CID 29323013

IUPAC[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3-(2-chlorophenyl)propanoate
SMILESCCCCCN(C(=O)COC(=O)CCc1ccccc1Cl)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C24H33ClN4O5/c1-3-5-9-15-28(21-22(26)29(14-6-4-2)24(33)27-23(21)32)19(30)16-34-20(31)13-12-17-10-7-8-11-18(17)25/h7-8,10-11H,3-6,9,12-16,26H2,1-2H3,(H,27,32,33)
InChIKeyUDSITCPJMIUVGQ-UHFFFAOYSA-N
MW493.00 g/mol
LogP3.27
Rot. Bonds13

About [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3-(2-chlorophenyl)propanoate

[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3-(2-chlorophenyl)propanoate (PubChem CID 29323013) has the molecular formula C24H33ClN4O5 and a molecular weight of 493.00 g/mol. Its IUPAC name is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3-(2-chlorophenyl)propanoate.

Molecular Properties

Compound Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3-(2-chlorophenyl)propanoate
PubChem CID29323013
Molecular FormulaC24H33ClN4O5
Molecular Weight493.00 g/mol
Exact Mass492.21
IUPAC Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3-(2-chlorophenyl)propanoate
SMILESCCCCCN(C(=O)COC(=O)CCc1ccccc1Cl)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C24H33ClN4O5/c1-3-5-9-15-28(21-22(26)29(14-6-4-2)24(33)27-23(21)32)19(30)16-34-20(31)13-12-17-10-7-8-11-18(17)25/h7-8,10-11H,3-6,9,12-16,26H2,1-2H3,(H,27,32,33)
InChIKeyUDSITCPJMIUVGQ-UHFFFAOYSA-N
XLogP3.27
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.00
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3-(2-chlorophenyl)propanoate with MolForge

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Launch Full Analysis

Related Compounds

benzyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 42987801
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-(2-chlorophenyl)propanamide
CID 31492440
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 42987792
(2-cyanophenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 42987784
butyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 35539392
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 2-(2,4-dimethylquinolin-3-yl)acetate
CID 24978998
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2,5-dichlorophenoxy)-N-pentylacetamide
CID 24562984
(4-methylphenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 42987782
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butylpentanamide
CID 31491993
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2,3-dichlorophenyl)-N-(2-methylpropyl)propanamide
CID 38909026
(4-tert-butylphenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 24818095
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3,4-difluorobenzoate
CID 30307006

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3-(2-chlorophenyl)propanoate?
The IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3-(2-chlorophenyl)propanoate (CID 29323013) is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3-(2-chlorophenyl)propanoate.
What is the SMILES notation for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3-(2-chlorophenyl)propanoate?
The canonical SMILES for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3-(2-chlorophenyl)propanoate is CCCCCN(C(=O)COC(=O)CCc1ccccc1Cl)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3-(2-chlorophenyl)propanoate?
The InChIKey is UDSITCPJMIUVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O5/c1-3-5-9-15-28(21-22(26)29(14-6-4-2)24(33)27-23(21)32)19(30)16-34-20(31)13-12-17-10-7-8-11-18(17)25/h7-8,10-11H,3-6,9,12-16,26H2,1-2H3,(H,27,32,33).
What are the key properties of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3-(2-chlorophenyl)propanoate?
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3-(2-chlorophenyl)propanoate has a molecular weight of 493.00 g/mol, XLogP of 3.27, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3-(2-chlorophenyl)propanoate is sourced from PubChem (CID 29323013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).