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

C13H17N3O5 — CID 43172037

IUPAC1-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(Cc1cc(=O)[nH]c(=O)[nH]1)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H17N3O5/c17-9-6-8(14-12(21)15-9)7-10(18)16-13(11(19)20)4-2-1-3-5-13/h6H,1-5,7H2,(H,16,18)(H,19,20)(H2,14,15,17,21)
InChIKeyNPVHBAUJIGAUJI-UHFFFAOYSA-N
MW295.29 g/mol
LogP-0.49
Rot. Bonds4

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

1-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 43172037) has the molecular formula C13H17N3O5 and a molecular weight of 295.29 g/mol. Its IUPAC name is 1-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID43172037
Molecular FormulaC13H17N3O5
Molecular Weight295.29 g/mol
Exact Mass295.12
IUPAC Name1-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(Cc1cc(=O)[nH]c(=O)[nH]1)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H17N3O5/c17-9-6-8(14-12(21)15-9)7-10(18)16-13(11(19)20)4-2-1-3-5-13/h6H,1-5,7H2,(H,16,18)(H,19,20)(H2,14,15,17,21)
InChIKeyNPVHBAUJIGAUJI-UHFFFAOYSA-N
XLogP-0.49
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclohexane-1-carboxylic acid (CID 43172037) is 1-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclohexane-1-carboxylic acid is O=C(Cc1cc(=O)[nH]c(=O)[nH]1)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is NPVHBAUJIGAUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c17-9-6-8(14-12(21)15-9)7-10(18)16-13(11(19)20)4-2-1-3-5-13/h6H,1-5,7H2,(H,16,18)(H,19,20)(H2,14,15,17,21).
What are the key properties of 1-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
1-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of -0.49, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 43172037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).