3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid

C13H17N3O5 — CID 63044199

IUPAC3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(Cn1ccc(=O)[nH]c1=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C13H17N3O5/c17-10-4-5-16(13(21)15-10)7-11(18)14-9-3-1-2-8(6-9)12(19)20/h4-5,8-9H,1-3,6-7H2,(H,14,18)(H,19,20)(H,15,17,21)
InChIKeyCOEUUAXHLYKQHG-UHFFFAOYSA-N
MW295.30 g/mol
LogP-0.70
Rot. Bonds4

About 3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid

3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 63044199) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID63044199
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(Cn1ccc(=O)[nH]c1=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C13H17N3O5/c17-10-4-5-16(13(21)15-10)7-11(18)14-9-3-1-2-8(6-9)12(19)20/h4-5,8-9H,1-3,6-7H2,(H,14,18)(H,19,20)(H,15,17,21)
InChIKeyCOEUUAXHLYKQHG-UHFFFAOYSA-N
XLogP-0.70
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid (CID 63044199) is 3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid is O=C(Cn1ccc(=O)[nH]c1=O)NC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is COEUUAXHLYKQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c17-10-4-5-16(13(21)15-10)7-11(18)14-9-3-1-2-8(6-9)12(19)20/h4-5,8-9H,1-3,6-7H2,(H,14,18)(H,19,20)(H,15,17,21).
What are the key properties of 3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of -0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63044199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).