[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate

C15H22N2O5 — CID 169034374

IUPAC[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate
SMILESCc1cn(C(=O)CCCCCOC(=O)C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C15H22N2O5/c1-10(2)14(20)22-8-6-4-5-7-12(18)17-9-11(3)13(19)16-15(17)21/h9-10H,4-8H2,1-3H3,(H,16,19,21)
InChIKeyGBRCCDJYEMHHAE-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.24
Rot. Bonds7

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

[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate (PubChem CID 169034374) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is [6-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate.

Molecular Properties

Compound Name[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate
PubChem CID169034374
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Name[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate
SMILESCc1cn(C(=O)CCCCCOC(=O)C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C15H22N2O5/c1-10(2)14(20)22-8-6-4-5-7-12(18)17-9-11(3)13(19)16-15(17)21/h9-10H,4-8H2,1-3H3,(H,16,19,21)
InChIKeyGBRCCDJYEMHHAE-UHFFFAOYSA-N
XLogP1.24
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.24
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

[(E)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)but-2-enyl] hexanoate
CID 6477693
Heptanoic acid 3-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-propenyl ester
CID 44355754
6-(5-Fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylprop-2-enoate
CID 166946428
11-(5-Fluoro-2,4-dioxopyrimidin-1-yl)undecyl 2-methylpropanoate
CID 169034310
[6-(5-Fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate
CID 169034314
6-(5-Fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate
CID 169034321
6-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)hexyl 2-methylprop-2-enoate
CID 169034471
6-(5-Fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate
CID 169034475
[6-(5-Fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate
CID 169034515
[8-(5-Fluoro-2,4-dioxopyrimidin-1-yl)-8-oxooctyl] 2-methylprop-2-enoate
CID 169034517
[8-(5-Fluoro-2,4-dioxopyrimidin-1-yl)-8-oxooctyl] 2-methylpropanoate
CID 169034539
[6-(5-Fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate
CID 169034542

Frequently Asked Questions

What is the IUPAC name of [6-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate?
The IUPAC name of [6-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate (CID 169034374) is [6-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate.
What is the SMILES notation for [6-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate?
The canonical SMILES for [6-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate is Cc1cn(C(=O)CCCCCOC(=O)C(C)C)c(=O)[nH]c1=O.
What is the InChIKey of [6-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate?
The InChIKey is GBRCCDJYEMHHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-10(2)14(20)22-8-6-4-5-7-12(18)17-9-11(3)13(19)16-15(17)21/h9-10H,4-8H2,1-3H3,(H,16,19,21).
What are the key properties of [6-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate?
[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate has a molecular weight of 310.35 g/mol, XLogP of 1.24, 7 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-methylpropanoate is sourced from PubChem (CID 169034374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).