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

C25H36N4O5 — CID 42987782

IUPAC(4-methylphenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
SMILESCCCCCN(C(=O)CCC(=O)OCc1ccc(C)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C25H36N4O5/c1-4-6-8-16-28(22-23(26)29(15-7-5-2)25(33)27-24(22)32)20(30)13-14-21(31)34-17-19-11-9-18(3)10-12-19/h9-12H,4-8,13-17,26H2,1-3H3,(H,27,32,33)
InChIKeyNINZTKPLGPNERP-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.27
Rot. Bonds13

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

(4-methylphenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (PubChem CID 42987782) has the molecular formula C25H36N4O5 and a molecular weight of 472.59 g/mol. Its IUPAC name is (4-methylphenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
PubChem CID42987782
Molecular FormulaC25H36N4O5
Molecular Weight472.59 g/mol
Exact Mass472.27
IUPAC Name(4-methylphenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
SMILESCCCCCN(C(=O)CCC(=O)OCc1ccc(C)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C25H36N4O5/c1-4-6-8-16-28(22-23(26)29(15-7-5-2)25(33)27-24(22)32)20(30)13-14-21(31)34-17-19-11-9-18(3)10-12-19/h9-12H,4-8,13-17,26H2,1-3H3,(H,27,32,33)
InChIKeyNINZTKPLGPNERP-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 ≤ 500472.59
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 (4-methylphenyl)methyl 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-tert-butylphenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 24818095
butyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 35539392
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(4-methylphenoxy)-N-pentylbutanamide
CID 26205772
(2-cyanophenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 42987784
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 42987792
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-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-pentylpropanamide
CID 30971314
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-pentylpropanamide
CID 55413717
[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-(3,4-dimethylphenoxy)-N-pentylpropanamide
CID 55573828
[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 42987795

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The IUPAC name of (4-methylphenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (CID 42987782) is (4-methylphenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.
What is the SMILES notation for (4-methylphenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The canonical SMILES for (4-methylphenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is CCCCCN(C(=O)CCC(=O)OCc1ccc(C)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of (4-methylphenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The InChIKey is NINZTKPLGPNERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O5/c1-4-6-8-16-28(22-23(26)29(15-7-5-2)25(33)27-24(22)32)20(30)13-14-21(31)34-17-19-11-9-18(3)10-12-19/h9-12H,4-8,13-17,26H2,1-3H3,(H,27,32,33).
What are the key properties of (4-methylphenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
(4-methylphenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate has a molecular weight of 472.59 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 (4-methylphenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is sourced from PubChem (CID 42987782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).