3-methyl-1-(2-oxopyrimidin-1-yl)cyclohexane-1-carboxylic acid

C12H16N2O3 — CID 114992285

IUPAC3-methyl-1-(2-oxopyrimidin-1-yl)cyclohexane-1-carboxylic acid
SMILESCC1CCCC(C(=O)O)(n2cccnc2=O)C1
InChIInChI=1S/C12H16N2O3/c1-9-4-2-5-12(8-9,10(15)16)14-7-3-6-13-11(14)17/h3,6-7,9H,2,4-5,8H2,1H3,(H,15,16)
InChIKeyQBFHSMRHLAJPQW-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.23
Rot. Bonds2

About 3-methyl-1-(2-oxopyrimidin-1-yl)cyclohexane-1-carboxylic acid

3-methyl-1-(2-oxopyrimidin-1-yl)cyclohexane-1-carboxylic acid (PubChem CID 114992285) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-methyl-1-(2-oxopyrimidin-1-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(2-oxopyrimidin-1-yl)cyclohexane-1-carboxylic acid
PubChem CID114992285
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-methyl-1-(2-oxopyrimidin-1-yl)cyclohexane-1-carboxylic acid
SMILESCC1CCCC(C(=O)O)(n2cccnc2=O)C1
InChIInChI=1S/C12H16N2O3/c1-9-4-2-5-12(8-9,10(15)16)14-7-3-6-13-11(14)17/h3,6-7,9H,2,4-5,8H2,1H3,(H,15,16)
InChIKeyQBFHSMRHLAJPQW-UHFFFAOYSA-N
XLogP1.23
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 43172030
3-Methyl-1-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 61291089
1-(2-Oxopyrimidin-1-yl)cyclopentane-1-carboxylic acid
CID 82235586
1-(2-Oxopyrimidin-1-yl)cyclohexane-1-carboxylic acid
CID 82235599
2-[4-(2-Oxopyrimidin-1-yl)cyclohexyl]acetic acid
CID 84018059
4-[(2-Oxopyrimidin-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 84018060
2-(2-Oxopyrimidin-1-yl)-2-propylpentanoic acid
CID 93826743
2,5-Dimethyl-2-(2-oxopyrimidin-1-yl)hexanoic acid
CID 114990602
2-Methyl-1-(2-oxopyrimidin-1-yl)cyclohexane-1-carboxylic acid
CID 114992284
4-Methyl-1-(2-oxopyrimidin-1-yl)cyclohexane-1-carboxylic acid
CID 114992286
1-(2-Oxopyrimidin-1-yl)cycloheptane-1-carboxylic acid
CID 114992287

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-oxopyrimidin-1-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-(2-oxopyrimidin-1-yl)cyclohexane-1-carboxylic acid (CID 114992285) is 3-methyl-1-(2-oxopyrimidin-1-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(2-oxopyrimidin-1-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-(2-oxopyrimidin-1-yl)cyclohexane-1-carboxylic acid is CC1CCCC(C(=O)O)(n2cccnc2=O)C1.
What is the InChIKey of 3-methyl-1-(2-oxopyrimidin-1-yl)cyclohexane-1-carboxylic acid?
The InChIKey is QBFHSMRHLAJPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-9-4-2-5-12(8-9,10(15)16)14-7-3-6-13-11(14)17/h3,6-7,9H,2,4-5,8H2,1H3,(H,15,16).
What are the key properties of 3-methyl-1-(2-oxopyrimidin-1-yl)cyclohexane-1-carboxylic acid?
3-methyl-1-(2-oxopyrimidin-1-yl)cyclohexane-1-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-oxopyrimidin-1-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114992285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).