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

C19H30N2O4 — CID 166946525

IUPAC6-(6-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate
SMILESCc1cc(=O)[nH]c(=O)n1CCCCCCOC(=O)C1CC(C)CC1C
InChIInChI=1S/C19H30N2O4/c1-13-10-14(2)16(11-13)18(23)25-9-7-5-4-6-8-21-15(3)12-17(22)20-19(21)24/h12-14,16H,4-11H2,1-3H3,(H,20,22,24)
InChIKeyLFAYNMGNIWUYJN-UHFFFAOYSA-N
MW350.46 g/mol
LogP2.63
Rot. Bonds8

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

6-(6-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate (PubChem CID 166946525) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is 6-(6-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name6-(6-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate
PubChem CID166946525
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Name6-(6-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate
SMILESCc1cc(=O)[nH]c(=O)n1CCCCCCOC(=O)C1CC(C)CC1C
InChIInChI=1S/C19H30N2O4/c1-13-10-14(2)16(11-13)18(23)25-9-7-5-4-6-8-21-15(3)12-17(22)20-19(21)24/h12-14,16H,4-11H2,1-3H3,(H,20,22,24)
InChIKeyLFAYNMGNIWUYJN-UHFFFAOYSA-N
XLogP2.63
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.63
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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Frequently Asked Questions

What is the IUPAC name of 6-(6-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate?
The IUPAC name of 6-(6-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate (CID 166946525) is 6-(6-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate.
What is the SMILES notation for 6-(6-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate?
The canonical SMILES for 6-(6-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate is Cc1cc(=O)[nH]c(=O)n1CCCCCCOC(=O)C1CC(C)CC1C.
What is the InChIKey of 6-(6-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate?
The InChIKey is LFAYNMGNIWUYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-13-10-14(2)16(11-13)18(23)25-9-7-5-4-6-8-21-15(3)12-17(22)20-19(21)24/h12-14,16H,4-11H2,1-3H3,(H,20,22,24).
What are the key properties of 6-(6-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate?
6-(6-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate has a molecular weight of 350.46 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 166946525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).