[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 4-ethylbenzoate

C24H34N4O5 — CID 4853650

IUPAC[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 4-ethylbenzoate
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2ccc(CC)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H34N4O5/c1-5-7-13-28-21(25)20(22(30)26-24(28)32)27(14-12-16(3)4)19(29)15-33-23(31)18-10-8-17(6-2)9-11-18/h8-11,16H,5-7,12-15,25H2,1-4H3,(H,26,30,32)
InChIKeyFWRMZHRTUHIJCA-UHFFFAOYSA-N
MW458.56 g/mol
LogP2.72
Rot. Bonds11

About [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 4-ethylbenzoate

[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 4-ethylbenzoate (PubChem CID 4853650) has the molecular formula C24H34N4O5 and a molecular weight of 458.56 g/mol. Its IUPAC name is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 4-ethylbenzoate.

Molecular Properties

Compound Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 4-ethylbenzoate
PubChem CID4853650
Molecular FormulaC24H34N4O5
Molecular Weight458.56 g/mol
Exact Mass458.25
IUPAC Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 4-ethylbenzoate
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2ccc(CC)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H34N4O5/c1-5-7-13-28-21(25)20(22(30)26-24(28)32)27(14-12-16(3)4)19(29)15-33-23(31)18-10-8-17(6-2)9-11-18/h8-11,16H,5-7,12-15,25H2,1-4H3,(H,26,30,32)
InChIKeyFWRMZHRTUHIJCA-UHFFFAOYSA-N
XLogP2.72
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

methyl 4-[(E)-3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-3-oxoprop-1-enyl]benzoate
CID 2528685
[2-[(6-Amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 4-methylbenzoate
CID 4853647
[2-[(6-Amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 4853648
[2-(4-Butan-2-ylphenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 24978854
[2-Oxo-2-(4-propylphenyl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 24981522
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-formylbenzoate
CID 25163304
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 25163816
2-aminoethanol;5-[4-(4-methoxycarbonylphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
CID 134138544
2-aminoethanol;5-[2-(4-methoxycarbonylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
CID 134148877
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2115812
[2-[(6-Amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] benzoate
CID 2651037
[2-[(6-Amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 4856558

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 4-ethylbenzoate?
The IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 4-ethylbenzoate (CID 4853650) is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 4-ethylbenzoate.
What is the SMILES notation for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 4-ethylbenzoate?
The canonical SMILES for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 4-ethylbenzoate is CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2ccc(CC)cc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 4-ethylbenzoate?
The InChIKey is FWRMZHRTUHIJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O5/c1-5-7-13-28-21(25)20(22(30)26-24(28)32)27(14-12-16(3)4)19(29)15-33-23(31)18-10-8-17(6-2)9-11-18/h8-11,16H,5-7,12-15,25H2,1-4H3,(H,26,30,32).
What are the key properties of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 4-ethylbenzoate?
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 4-ethylbenzoate has a molecular weight of 458.56 g/mol, XLogP of 2.72, 11 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)-(3-methylbutyl)amino]-2-oxoethyl] 4-ethylbenzoate is sourced from PubChem (CID 4853650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).