2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclohexane-1-carboxylic acid

C13H17N3O5 — CID 64813123

IUPAC2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(Cc1cc(=O)[nH]c(=O)[nH]1)NC1CCCCC1C(=O)O
InChIInChI=1S/C13H17N3O5/c17-10(5-7-6-11(18)16-13(21)14-7)15-9-4-2-1-3-8(9)12(19)20/h6,8-9H,1-5H2,(H,15,17)(H,19,20)(H2,14,16,18,21)
InChIKeyXQBIABVWRIUIMI-UHFFFAOYSA-N
MW295.30 g/mol
LogP-0.63
Rot. Bonds4

About 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclohexane-1-carboxylic acid

2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 64813123) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID64813123
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(Cc1cc(=O)[nH]c(=O)[nH]1)NC1CCCCC1C(=O)O
InChIInChI=1S/C13H17N3O5/c17-10(5-7-6-11(18)16-13(21)14-7)15-9-4-2-1-3-8(9)12(19)20/h6,8-9H,1-5H2,(H,15,17)(H,19,20)(H2,14,16,18,21)
InChIKeyXQBIABVWRIUIMI-UHFFFAOYSA-N
XLogP-0.63
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclohexane-1-carboxylic acid (CID 64813123) is 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclohexane-1-carboxylic acid is O=C(Cc1cc(=O)[nH]c(=O)[nH]1)NC1CCCCC1C(=O)O.
What is the InChIKey of 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is XQBIABVWRIUIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c17-10(5-7-6-11(18)16-13(21)14-7)15-9-4-2-1-3-8(9)12(19)20/h6,8-9H,1-5H2,(H,15,17)(H,19,20)(H2,14,16,18,21).
What are the key properties of 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of -0.63, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 64813123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).