4-butylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

C10H14N2O3S — CID 43169268

IUPAC4-butylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCCCSc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C10H14N2O3S/c1-3-4-5-16-8-7(9(13)14)6(2)11-10(15)12-8/h3-5H2,1-2H3,(H,13,14)(H,11,12,15)
InChIKeyLMBBTULTEQMPBM-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.67
Rot. Bonds5

About 4-butylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

4-butylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 43169268) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 4-butylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-butylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID43169268
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name4-butylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCCCSc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C10H14N2O3S/c1-3-4-5-16-8-7(9(13)14)6(2)11-10(15)12-8/h3-5H2,1-2H3,(H,13,14)(H,11,12,15)
InChIKeyLMBBTULTEQMPBM-UHFFFAOYSA-N
XLogP1.67
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
ethyl 4-ethylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7185962
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
6-methyl-2-oxo-4-(trifluoromethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
CID 43625008
4-(2,2-difluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 60922517
6-methyl-2-oxo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1H-pyrimidine-5-carboxylic acid
CID 61491330
6-methyl-2-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1H-pyrimidine-5-carboxylic acid
CID 61492663
6-methyl-2-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 63901218
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

Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-butylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 43169268) is 4-butylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-butylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-butylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is CCCCSc1nc(=O)[nH]c(C)c1C(=O)O.
What is the InChIKey of 4-butylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is LMBBTULTEQMPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-3-4-5-16-8-7(9(13)14)6(2)11-10(15)12-8/h3-5H2,1-2H3,(H,13,14)(H,11,12,15).
What are the key properties of 4-butylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-butylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 242.30 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43169268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).