6-butan-2-yl-2-oxo-1H-pyrimidine-4-carboxylic acid

C9H12N2O3 — CID 81345800

IUPAC6-butan-2-yl-2-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCCC(C)c1cc(C(=O)O)nc(=O)[nH]1
InChIInChI=1S/C9H12N2O3/c1-3-5(2)6-4-7(8(12)13)11-9(14)10-6/h4-5H,3H2,1-2H3,(H,12,13)(H,10,11,14)
InChIKeyFCMZHSCMKYEBJF-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.98
Rot. Bonds3

About 6-butan-2-yl-2-oxo-1H-pyrimidine-4-carboxylic acid

6-butan-2-yl-2-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 81345800) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 6-butan-2-yl-2-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-butan-2-yl-2-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID81345800
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name6-butan-2-yl-2-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCCC(C)c1cc(C(=O)O)nc(=O)[nH]1
InChIInChI=1S/C9H12N2O3/c1-3-5(2)6-4-7(8(12)13)11-9(14)10-6/h4-5H,3H2,1-2H3,(H,12,13)(H,10,11,14)
InChIKeyFCMZHSCMKYEBJF-UHFFFAOYSA-N
XLogP0.98
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-2-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 6-butan-2-yl-2-oxo-1H-pyrimidine-4-carboxylic acid (CID 81345800) is 6-butan-2-yl-2-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-butan-2-yl-2-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-butan-2-yl-2-oxo-1H-pyrimidine-4-carboxylic acid is CCC(C)c1cc(C(=O)O)nc(=O)[nH]1.
What is the InChIKey of 6-butan-2-yl-2-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is FCMZHSCMKYEBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-3-5(2)6-4-7(8(12)13)11-9(14)10-6/h4-5H,3H2,1-2H3,(H,12,13)(H,10,11,14).
What are the key properties of 6-butan-2-yl-2-oxo-1H-pyrimidine-4-carboxylic acid?
6-butan-2-yl-2-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 196.21 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-2-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 81345800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).