4-(2-butoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

C12H16N2O5S — CID 43352643

IUPAC4-(2-butoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCCCOC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C12H16N2O5S/c1-3-4-5-19-8(15)6-20-10-9(11(16)17)7(2)13-12(18)14-10/h3-6H2,1-2H3,(H,16,17)(H,13,14,18)
InChIKeyMJCZNOSIWRTFCC-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.21
Rot. Bonds7

About 4-(2-butoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

4-(2-butoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 43352643) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-(2-butoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-butoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID43352643
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name4-(2-butoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCCCOC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C12H16N2O5S/c1-3-4-5-19-8(15)6-20-10-9(11(16)17)7(2)13-12(18)14-10/h3-6H2,1-2H3,(H,16,17)(H,13,14,18)
InChIKeyMJCZNOSIWRTFCC-UHFFFAOYSA-N
XLogP1.21
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-methyl-2-oxo-4-pentylsulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43350609
4-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43350691
4-(4-methoxybutylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 113436779
6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43350689
4-(2-fluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 80698478
6-methyl-2-oxo-4-(pyrazol-1-ylmethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
CID 107421567
4-[3-(dimethylamino)propylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 114524649
6-methyl-2-oxo-4-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43352676
6-methyl-2-oxo-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid
CID 43352650
6-methyl-2-oxo-4-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid
CID 61495466
6-methyl-2-oxo-4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1H-pyrimidine-5-carboxylic acid
CID 66153242
4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169264

Frequently Asked Questions

What is the IUPAC name of 4-(2-butoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(2-butoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 43352643) is 4-(2-butoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(2-butoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(2-butoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is CCCCOC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)O.
What is the InChIKey of 4-(2-butoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is MJCZNOSIWRTFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-3-4-5-19-8(15)6-20-10-9(11(16)17)7(2)13-12(18)14-10/h3-6H2,1-2H3,(H,16,17)(H,13,14,18).
What are the key properties of 4-(2-butoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-(2-butoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 300.34 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43352643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).