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

C13H17N3O5 — CID 60810355

IUPAC4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(Cn1ccc(=O)[nH]c1=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H17N3O5/c17-10-5-6-16(13(21)15-10)7-11(18)14-9-3-1-8(2-4-9)12(19)20/h5-6,8-9H,1-4,7H2,(H,14,18)(H,19,20)(H,15,17,21)
InChIKeyXLWQMWSEARNRRT-UHFFFAOYSA-N
MW295.30 g/mol
LogP-0.70
Rot. Bonds4

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

4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 60810355) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID60810355
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(Cn1ccc(=O)[nH]c1=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H17N3O5/c17-10-5-6-16(13(21)15-10)7-11(18)14-9-3-1-8(2-4-9)12(19)20/h5-6,8-9H,1-4,7H2,(H,14,18)(H,19,20)(H,15,17,21)
InChIKeyXLWQMWSEARNRRT-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

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

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Related Compounds

(2S)-2-(cyclohexanecarbonylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
CID 56774523
2-[3-Amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid
CID 9838638
2-[3-Amino-4-(2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid
CID 23439292
2-[(1R,3S,4S)-3-(methylamino)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid
CID 60131862
2-[(1R,3S,4S)-4-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-3-(methylamino)cyclohexyl]acetic acid
CID 60131869
4-(2-Oxo-1,6-dihydropyrimidin-3-yl)cyclohexane-1-carboxylic acid
CID 66677121
2-[(1R,3S,4R)-3-(methylamino)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid
CID 91036461
2-[(1R,3S,4R)-4-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-3-(methylamino)cyclohexyl]acetic acid
CID 91036463
Methyl 4-(2,4-dioxopyrimidin-1-yl)cyclohexane-1-carboxylate
CID 168971277
2-[(1S,3S,4S)-3-amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid
CID 11044198
4-[[(2,4-dioxo-1H-pyrimidin-5-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 17275063
1-[[2-(2,4-Dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 43358913

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid (CID 60810355) is 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid is O=C(Cn1ccc(=O)[nH]c1=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is XLWQMWSEARNRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c17-10-5-6-16(13(21)15-10)7-11(18)14-9-3-1-8(2-4-9)12(19)20/h5-6,8-9H,1-4,7H2,(H,14,18)(H,19,20)(H,15,17,21).
What are the key properties of 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
4-[[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 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60810355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).