methyl 4-(2,4-dioxopyrimidin-1-yl)cyclohexane-1-carboxylate

C12H16N2O4 — CID 168971277

IUPACmethyl 4-(2,4-dioxopyrimidin-1-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(n2ccc(=O)[nH]c2=O)CC1
InChIInChI=1S/C12H16N2O4/c1-18-11(16)8-2-4-9(5-3-8)14-7-6-10(15)13-12(14)17/h6-9H,2-5H2,1H3,(H,13,15,17)
InChIKeyLRWQYBIRFYRQEE-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.44
Rot. Bonds2

About methyl 4-(2,4-dioxopyrimidin-1-yl)cyclohexane-1-carboxylate

methyl 4-(2,4-dioxopyrimidin-1-yl)cyclohexane-1-carboxylate (PubChem CID 168971277) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 4-(2,4-dioxopyrimidin-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,4-dioxopyrimidin-1-yl)cyclohexane-1-carboxylate
PubChem CID168971277
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl 4-(2,4-dioxopyrimidin-1-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(n2ccc(=O)[nH]c2=O)CC1
InChIInChI=1S/C12H16N2O4/c1-18-11(16)8-2-4-9(5-3-8)14-7-6-10(15)13-12(14)17/h6-9H,2-5H2,1H3,(H,13,15,17)
InChIKeyLRWQYBIRFYRQEE-UHFFFAOYSA-N
XLogP0.44
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-dioxopyrimidin-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(2,4-dioxopyrimidin-1-yl)cyclohexane-1-carboxylate (CID 168971277) is methyl 4-(2,4-dioxopyrimidin-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(2,4-dioxopyrimidin-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(2,4-dioxopyrimidin-1-yl)cyclohexane-1-carboxylate is COC(=O)C1CCC(n2ccc(=O)[nH]c2=O)CC1.
What is the InChIKey of methyl 4-(2,4-dioxopyrimidin-1-yl)cyclohexane-1-carboxylate?
The InChIKey is LRWQYBIRFYRQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-18-11(16)8-2-4-9(5-3-8)14-7-6-10(15)13-12(14)17/h6-9H,2-5H2,1H3,(H,13,15,17).
What are the key properties of methyl 4-(2,4-dioxopyrimidin-1-yl)cyclohexane-1-carboxylate?
methyl 4-(2,4-dioxopyrimidin-1-yl)cyclohexane-1-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-dioxopyrimidin-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 168971277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).