1-(4-methylpentan-2-yl)-2,4-dioxopyrimidine-5-carboxylic acid

C11H16N2O4 — CID 79874671

IUPAC1-(4-methylpentan-2-yl)-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCC(C)CC(C)n1cc(C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C11H16N2O4/c1-6(2)4-7(3)13-5-8(10(15)16)9(14)12-11(13)17/h5-7H,4H2,1-3H3,(H,15,16)(H,12,14,17)
InChIKeySEFSPHRGOWLIAB-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.84
Rot. Bonds4

About 1-(4-methylpentan-2-yl)-2,4-dioxopyrimidine-5-carboxylic acid

1-(4-methylpentan-2-yl)-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 79874671) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 1-(4-methylpentan-2-yl)-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylpentan-2-yl)-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID79874671
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name1-(4-methylpentan-2-yl)-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCC(C)CC(C)n1cc(C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C11H16N2O4/c1-6(2)4-7(3)13-5-8(10(15)16)9(14)12-11(13)17/h5-7H,4H2,1-3H3,(H,15,16)(H,12,14,17)
InChIKeySEFSPHRGOWLIAB-UHFFFAOYSA-N
XLogP0.84
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpentan-2-yl)-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-(4-methylpentan-2-yl)-2,4-dioxopyrimidine-5-carboxylic acid (CID 79874671) is 1-(4-methylpentan-2-yl)-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-(4-methylpentan-2-yl)-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-(4-methylpentan-2-yl)-2,4-dioxopyrimidine-5-carboxylic acid is CC(C)CC(C)n1cc(C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of 1-(4-methylpentan-2-yl)-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is SEFSPHRGOWLIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-6(2)4-7(3)13-5-8(10(15)16)9(14)12-11(13)17/h5-7H,4H2,1-3H3,(H,15,16)(H,12,14,17).
What are the key properties of 1-(4-methylpentan-2-yl)-2,4-dioxopyrimidine-5-carboxylic acid?
1-(4-methylpentan-2-yl)-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 240.26 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpentan-2-yl)-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 79874671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).