6-(5,6-dimethyl-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate

C20H32N2O4 — CID 166946524

IUPAC6-(5,6-dimethyl-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate
SMILESCc1c(C)n(CCCCCCOC(=O)C2CC(C)CC2C)c(=O)[nH]c1=O
InChIInChI=1S/C20H32N2O4/c1-13-11-14(2)17(12-13)19(24)26-10-8-6-5-7-9-22-16(4)15(3)18(23)21-20(22)25/h13-14,17H,5-12H2,1-4H3,(H,21,23,25)
InChIKeyDKJHVICXIWJQBX-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.94
Rot. Bonds8

About 6-(5,6-dimethyl-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate

6-(5,6-dimethyl-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate (PubChem CID 166946524) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is 6-(5,6-dimethyl-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name6-(5,6-dimethyl-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate
PubChem CID166946524
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Name6-(5,6-dimethyl-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate
SMILESCc1c(C)n(CCCCCCOC(=O)C2CC(C)CC2C)c(=O)[nH]c1=O
InChIInChI=1S/C20H32N2O4/c1-13-11-14(2)17(12-13)19(24)26-10-8-6-5-7-9-22-16(4)15(3)18(23)21-20(22)25/h13-14,17H,5-12H2,1-4H3,(H,21,23,25)
InChIKeyDKJHVICXIWJQBX-UHFFFAOYSA-N
XLogP2.94
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(6-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate
CID 166946525
6-(2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate
CID 166946687
2-(5,6-dimethyl-2,4-dioxopyrimidin-1-yl)acetyl chloride
CID 130012614
trans-(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 9230521
6-hydroxy-5-methyl-1-octylpyrimidine-2,4-dione
CID 112601536
5-bromo-1-butyl-6-methylpyrimidine-2,4-dione
CID 13014883
6-hydroxy-1-(3-methoxypropyl)-5-methylpyrimidine-2,4-dione
CID 112599165
8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl acetate
CID 155689674
1-[6-(2,4-dimethylcyclopentyl)oxyhexyl]pyrimidine-2,4-dione
CID 166946423
4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid
CID 66984559
trans-propyl (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 93032108
6-hydroxy-5-methyl-1-(3-propoxypropyl)pyrimidine-2,4-dione
CID 112601451

Frequently Asked Questions

What is the IUPAC name of 6-(5,6-dimethyl-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate?
The IUPAC name of 6-(5,6-dimethyl-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate (CID 166946524) is 6-(5,6-dimethyl-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate.
What is the SMILES notation for 6-(5,6-dimethyl-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate?
The canonical SMILES for 6-(5,6-dimethyl-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate is Cc1c(C)n(CCCCCCOC(=O)C2CC(C)CC2C)c(=O)[nH]c1=O.
What is the InChIKey of 6-(5,6-dimethyl-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate?
The InChIKey is DKJHVICXIWJQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4/c1-13-11-14(2)17(12-13)19(24)26-10-8-6-5-7-9-22-16(4)15(3)18(23)21-20(22)25/h13-14,17H,5-12H2,1-4H3,(H,21,23,25).
What are the key properties of 6-(5,6-dimethyl-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate?
6-(5,6-dimethyl-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate has a molecular weight of 364.49 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5,6-dimethyl-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 166946524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).