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

C13H17N3O5 — CID 43358913

IUPAC1-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(Cn1ccc(=O)[nH]c1=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H17N3O5/c17-9-4-7-16(12(21)14-9)8-10(18)15-13(11(19)20)5-2-1-3-6-13/h4,7H,1-3,5-6,8H2,(H,15,18)(H,19,20)(H,14,17,21)
InChIKeyZGEYMIROVKDRPD-UHFFFAOYSA-N
MW295.29 g/mol
LogP-0.56
Rot. Bonds4

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

1-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 43358913) has the molecular formula C13H17N3O5 and a molecular weight of 295.29 g/mol. Its IUPAC name is 1-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID43358913
Molecular FormulaC13H17N3O5
Molecular Weight295.29 g/mol
Exact Mass295.12
IUPAC Name1-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(Cn1ccc(=O)[nH]c1=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H17N3O5/c17-9-4-7-16(12(21)14-9)8-10(18)15-13(11(19)20)5-2-1-3-6-13/h4,7H,1-3,5-6,8H2,(H,15,18)(H,19,20)(H,14,17,21)
InChIKeyZGEYMIROVKDRPD-UHFFFAOYSA-N
XLogP-0.56
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid (CID 43358913) is 1-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid is O=C(Cn1ccc(=O)[nH]c1=O)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is ZGEYMIROVKDRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c17-9-4-7-16(12(21)14-9)8-10(18)15-13(11(19)20)5-2-1-3-6-13/h4,7H,1-3,5-6,8H2,(H,15,18)(H,19,20)(H,14,17,21).
What are the key properties of 1-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
1-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of -0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 43358913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).