2-methyl-2-(2-oxopyrimidin-1-yl)butanoic acid

C9H12N2O3 — CID 82237237

IUPAC2-methyl-2-(2-oxopyrimidin-1-yl)butanoic acid
SMILESCCC(C)(C(=O)O)n1cccnc1=O
InChIInChI=1S/C9H12N2O3/c1-3-9(2,7(12)13)11-6-4-5-10-8(11)14/h4-6H,3H2,1-2H3,(H,12,13)
InChIKeyCHXDAVVZXNRVAA-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.45
Rot. Bonds3

About 2-methyl-2-(2-oxopyrimidin-1-yl)butanoic acid

2-methyl-2-(2-oxopyrimidin-1-yl)butanoic acid (PubChem CID 82237237) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-methyl-2-(2-oxopyrimidin-1-yl)butanoic acid.

Molecular Properties

Compound Name2-methyl-2-(2-oxopyrimidin-1-yl)butanoic acid
PubChem CID82237237
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name2-methyl-2-(2-oxopyrimidin-1-yl)butanoic acid
SMILESCCC(C)(C(=O)O)n1cccnc1=O
InChIInChI=1S/C9H12N2O3/c1-3-9(2,7(12)13)11-6-4-5-10-8(11)14/h4-6H,3H2,1-2H3,(H,12,13)
InChIKeyCHXDAVVZXNRVAA-UHFFFAOYSA-N
XLogP0.45
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-oxopyrimidin-1(2H)-yl)propanoic acid
CID 16781247
3-Methyl-2-(2-oxopyrimidin-1-yl)butanoic acid
CID 69581589
2-(2H-pyrimidin-1-yl)butanoic acid
CID 69856873
(2S)-2-(2-oxopyrimidin-1-yl)propanoic acid
CID 89414350
2-methyl-2-(2H-pyrimidin-1-yl)propanoic acid
CID 142402519
3-methyl-2-(2H-pyrimidine-1-carbonylamino)butanoic acid
CID 149838915
1-(2H-pyrimidin-1-yl)cyclopropane-1-carboxylic acid
CID 175707538
2-[Ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]-2-methylpropanoic acid
CID 55123386
2-[Methyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 61816595
2-Methyl-2-[methyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid
CID 62817926
2-Methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 79793643
2-Methyl-2-(2-oxopyrimidin-1-yl)propanoic acid
CID 82235585

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-oxopyrimidin-1-yl)butanoic acid?
The IUPAC name of 2-methyl-2-(2-oxopyrimidin-1-yl)butanoic acid (CID 82237237) is 2-methyl-2-(2-oxopyrimidin-1-yl)butanoic acid.
What is the SMILES notation for 2-methyl-2-(2-oxopyrimidin-1-yl)butanoic acid?
The canonical SMILES for 2-methyl-2-(2-oxopyrimidin-1-yl)butanoic acid is CCC(C)(C(=O)O)n1cccnc1=O.
What is the InChIKey of 2-methyl-2-(2-oxopyrimidin-1-yl)butanoic acid?
The InChIKey is CHXDAVVZXNRVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-3-9(2,7(12)13)11-6-4-5-10-8(11)14/h4-6H,3H2,1-2H3,(H,12,13).
What are the key properties of 2-methyl-2-(2-oxopyrimidin-1-yl)butanoic acid?
2-methyl-2-(2-oxopyrimidin-1-yl)butanoic acid has a molecular weight of 196.21 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-oxopyrimidin-1-yl)butanoic acid is sourced from PubChem (CID 82237237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).