1-hexan-3-yl-2,4-dioxopyrimidine-5-carboxylic acid

C11H16N2O4 — CID 79875245

IUPAC1-hexan-3-yl-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCCCC(CC)n1cc(C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C11H16N2O4/c1-3-5-7(4-2)13-6-8(10(15)16)9(14)12-11(13)17/h6-7H,3-5H2,1-2H3,(H,15,16)(H,12,14,17)
InChIKeySZMZVYBWBITINI-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.99
Rot. Bonds5

About 1-hexan-3-yl-2,4-dioxopyrimidine-5-carboxylic acid

1-hexan-3-yl-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 79875245) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 1-hexan-3-yl-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-hexan-3-yl-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID79875245
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name1-hexan-3-yl-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCCCC(CC)n1cc(C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C11H16N2O4/c1-3-5-7(4-2)13-6-8(10(15)16)9(14)12-11(13)17/h6-7H,3-5H2,1-2H3,(H,15,16)(H,12,14,17)
InChIKeySZMZVYBWBITINI-UHFFFAOYSA-N
XLogP0.99
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-hexan-3-yl-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-hexan-3-yl-2,4-dioxopyrimidine-5-carboxylic acid (CID 79875245) is 1-hexan-3-yl-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-hexan-3-yl-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-hexan-3-yl-2,4-dioxopyrimidine-5-carboxylic acid is CCCC(CC)n1cc(C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of 1-hexan-3-yl-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is SZMZVYBWBITINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-3-5-7(4-2)13-6-8(10(15)16)9(14)12-11(13)17/h6-7H,3-5H2,1-2H3,(H,15,16)(H,12,14,17).
What are the key properties of 1-hexan-3-yl-2,4-dioxopyrimidine-5-carboxylic acid?
1-hexan-3-yl-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 240.26 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexan-3-yl-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 79875245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).