butyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate

C21H36N4O5 — CID 35539392

IUPACbutyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
SMILESCCCCCN(C(=O)CCC(=O)OCCCC)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C21H36N4O5/c1-4-7-10-14-24(16(26)11-12-17(27)30-15-9-6-3)18-19(22)25(13-8-5-2)21(29)23-20(18)28/h4-15,22H2,1-3H3,(H,23,28,29)
InChIKeyVSDZCSANQMXZSH-UHFFFAOYSA-N
MW424.54 g/mol
LogP2.57
Rot. Bonds14

About butyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate

butyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (PubChem CID 35539392) has the molecular formula C21H36N4O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is butyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.

Molecular Properties

Compound Namebutyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
PubChem CID35539392
Molecular FormulaC21H36N4O5
Molecular Weight424.54 g/mol
Exact Mass424.27
IUPAC Namebutyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
SMILESCCCCCN(C(=O)CCC(=O)OCCCC)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C21H36N4O5/c1-4-7-10-14-24(16(26)11-12-17(27)30-15-9-6-3)18-19(22)25(13-8-5-2)21(29)23-20(18)28/h4-15,22H2,1-3H3,(H,23,28,29)
InChIKeyVSDZCSANQMXZSH-UHFFFAOYSA-N
XLogP2.57
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate 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
(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)-4-(4-methylphenoxy)-N-pentylbutanamide
CID 26205772
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butylpentanamide
CID 31491993
(4-tert-butylphenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 24818095
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethylphenoxy)-N-pentylpropanamide
CID 55573828
[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
[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 42987795
[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-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-pentylpropanamide
CID 30971314
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4-chlorobutanamide
CID 2113269

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The IUPAC name of butyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (CID 35539392) is butyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.
What is the SMILES notation for butyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The canonical SMILES for butyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is CCCCCN(C(=O)CCC(=O)OCCCC)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of butyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The InChIKey is VSDZCSANQMXZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O5/c1-4-7-10-14-24(16(26)11-12-17(27)30-15-9-6-3)18-19(22)25(13-8-5-2)21(29)23-20(18)28/h4-15,22H2,1-3H3,(H,23,28,29).
What are the key properties of butyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
butyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate has a molecular weight of 424.54 g/mol, XLogP of 2.57, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is sourced from PubChem (CID 35539392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).