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

C21H28N4O5 — CID 9290627

IUPAC[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3,4-dimethylbenzoate
SMILESCCCCn1c(N)c(N(CC)C(=O)COC(=O)c2ccc(C)c(C)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H28N4O5/c1-5-7-10-25-18(22)17(19(27)23-21(25)29)24(6-2)16(26)12-30-20(28)15-9-8-13(3)14(4)11-15/h8-9,11H,5-7,10,12,22H2,1-4H3,(H,23,27,29)
InChIKeyQVADFRBGAOEFJF-UHFFFAOYSA-N
MW416.48 g/mol
LogP1.75
Rot. Bonds8

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

[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3,4-dimethylbenzoate (PubChem CID 9290627) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3,4-dimethylbenzoate
PubChem CID9290627
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3,4-dimethylbenzoate
SMILESCCCCn1c(N)c(N(CC)C(=O)COC(=O)c2ccc(C)c(C)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H28N4O5/c1-5-7-10-25-18(22)17(19(27)23-21(25)29)24(6-2)16(26)12-30-20(28)15-9-8-13(3)14(4)11-15/h8-9,11H,5-7,10,12,22H2,1-4H3,(H,23,27,29)
InChIKeyQVADFRBGAOEFJF-UHFFFAOYSA-N
XLogP1.75
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3,4-difluorobenzoate
CID 30307006
methyl 4-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethoxy]benzoate
CID 9019525
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(3-methylphenoxy)acetamide
CID 4792116
[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] 4-butylbenzoate
CID 43018169
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2,5-dichlorophenoxy)-N-ethylacetamide
CID 27930614
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] cyclopentanecarboxylate
CID 9202121
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-cyanobenzoate
CID 16522673
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(2-methylphenyl)sulfanylacetamide
CID 29310183
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 27879371
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethylphenoxy)-N-pentylpropanamide
CID 55573828
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(methylamino)acetamide
CID 18087322

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3,4-dimethylbenzoate?
The IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3,4-dimethylbenzoate (CID 9290627) is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3,4-dimethylbenzoate.
What is the SMILES notation for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3,4-dimethylbenzoate?
The canonical SMILES for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3,4-dimethylbenzoate is CCCCn1c(N)c(N(CC)C(=O)COC(=O)c2ccc(C)c(C)c2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3,4-dimethylbenzoate?
The InChIKey is QVADFRBGAOEFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-5-7-10-25-18(22)17(19(27)23-21(25)29)24(6-2)16(26)12-30-20(28)15-9-8-13(3)14(4)11-15/h8-9,11H,5-7,10,12,22H2,1-4H3,(H,23,27,29).
What are the key properties of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3,4-dimethylbenzoate?
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3,4-dimethylbenzoate has a molecular weight of 416.48 g/mol, XLogP of 1.75, 8 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)-ethylamino]-2-oxoethyl] 3,4-dimethylbenzoate is sourced from PubChem (CID 9290627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).