6-methyl-4-(3-methylbutylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid

C11H16N2O3S — CID 43169269

IUPAC6-methyl-4-(3-methylbutylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCC(C)C)c1C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-6(2)4-5-17-9-8(10(14)15)7(3)12-11(16)13-9/h6H,4-5H2,1-3H3,(H,14,15)(H,12,13,16)
InChIKeyYCDYGQYYTMUTMB-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.91
Rot. Bonds5

About 6-methyl-4-(3-methylbutylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid

6-methyl-4-(3-methylbutylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 43169269) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 6-methyl-4-(3-methylbutylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-4-(3-methylbutylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID43169269
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name6-methyl-4-(3-methylbutylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCC(C)C)c1C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-6(2)4-5-17-9-8(10(14)15)7(3)12-11(16)13-9/h6H,4-5H2,1-3H3,(H,14,15)(H,12,13,16)
InChIKeyYCDYGQYYTMUTMB-UHFFFAOYSA-N
XLogP1.91
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-Methyl-4-(methylsulfanyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid
CID 16227725
6-Methyl-4-(methylsulfanyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid hydrochloride
CID 71755853
4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169264
6-methyl-2-oxo-4-(2,2,2-trifluoroethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
CID 43350679
4-(2,2-difluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 60922517
6-methyl-2-oxo-4-(3,3,3-trifluoropropylsulfanyl)-1H-pyrimidine-5-carboxylic acid
CID 64554144
6-methyl-2-oxo-4-[2-(trifluoromethoxy)ethylsulfanyl]-1H-pyrimidine-5-carboxylic acid
CID 65804016
4-(2-fluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 80698478
4-(3-fluoropropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 81107372
6-methyl-2-oxo-4-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1H-pyrimidine-5-carboxylic acid
CID 113543774
6-methyl-2-oxo-4-(4,4,4-trifluorobutylsulfanyl)-1H-pyrimidine-5-carboxylic acid
CID 115513041
methyl 6-methyl-4-(2-methylpropylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylate
CID 8026826

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(3-methylbutylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-methyl-4-(3-methylbutylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 43169269) is 6-methyl-4-(3-methylbutylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methyl-4-(3-methylbutylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methyl-4-(3-methylbutylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCCC(C)C)c1C(=O)O.
What is the InChIKey of 6-methyl-4-(3-methylbutylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is YCDYGQYYTMUTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-6(2)4-5-17-9-8(10(14)15)7(3)12-11(16)13-9/h6H,4-5H2,1-3H3,(H,14,15)(H,12,13,16).
What are the key properties of 6-methyl-4-(3-methylbutylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid?
6-methyl-4-(3-methylbutylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 256.33 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(3-methylbutylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43169269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).