[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate

C21H34N2O5 — CID 170126050

IUPAC[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCc1cn(C(=O)CCCCCOC(=O)C(C)(CC(C)C)C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H34N2O5/c1-14(2)12-21(6,15(3)4)19(26)28-11-9-7-8-10-17(24)23-13-16(5)18(25)22-20(23)27/h13-15H,7-12H2,1-6H3,(H,22,25,27)
InChIKeyZZHAOTKIJXGGPE-UHFFFAOYSA-N
MW394.51 g/mol
LogP3.30
Rot. Bonds10

About [6-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate

[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate (PubChem CID 170126050) has the molecular formula C21H34N2O5 and a molecular weight of 394.51 g/mol. Its IUPAC name is [6-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate
PubChem CID170126050
Molecular FormulaC21H34N2O5
Molecular Weight394.51 g/mol
Exact Mass394.25
IUPAC Name[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCc1cn(C(=O)CCCCCOC(=O)C(C)(CC(C)C)C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H34N2O5/c1-14(2)12-21(6,15(3)4)19(26)28-11-9-7-8-10-17(24)23-13-16(5)18(25)22-20(23)27/h13-15H,7-12H2,1-6H3,(H,22,25,27)
InChIKeyZZHAOTKIJXGGPE-UHFFFAOYSA-N
XLogP3.30
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170125745
6-(5-butoxy-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170126165
[6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170126028
8-(2,4-dioxo-1H-pyrimidin-3-yl)octyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170125867
6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170125949
6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170125933
[6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate
CID 169034515
6-[3-ethyl-5-fluoro-2,6-bis(sulfanylidene)pyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170125945
2-[4-[(2S)-2,4-dimethyl-2-propan-2-ylpentanoyl]oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 163802492
decyl 3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate
CID 101049324
2,2,3,3,4,4,4-heptafluorobutyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 88580459
[3-[(2R)-1-hydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxobutan-2-yl]oxy-2,4-dimethylpentan-3-yl]phosphonic acid
CID 66781120

Frequently Asked Questions

What is the IUPAC name of [6-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate?
The IUPAC name of [6-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate (CID 170126050) is [6-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for [6-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for [6-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate is Cc1cn(C(=O)CCCCCOC(=O)C(C)(CC(C)C)C(C)C)c(=O)[nH]c1=O.
What is the InChIKey of [6-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate?
The InChIKey is ZZHAOTKIJXGGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O5/c1-14(2)12-21(6,15(3)4)19(26)28-11-9-7-8-10-17(24)23-13-16(5)18(25)22-20(23)27/h13-15H,7-12H2,1-6H3,(H,22,25,27).
What are the key properties of [6-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate?
[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate has a molecular weight of 394.51 g/mol, XLogP of 3.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 170126050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).