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

C12H18N2O3S — CID 43350613

IUPAC4-hexylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCCCCCSc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C12H18N2O3S/c1-3-4-5-6-7-18-10-9(11(15)16)8(2)13-12(17)14-10/h3-7H2,1-2H3,(H,15,16)(H,13,14,17)
InChIKeyAUEGEJOPCUFJMS-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.45
Rot. Bonds7

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

4-hexylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 43350613) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 4-hexylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-hexylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID43350613
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name4-hexylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCCCCCSc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C12H18N2O3S/c1-3-4-5-6-7-18-10-9(11(15)16)8(2)13-12(17)14-10/h3-7H2,1-2H3,(H,15,16)(H,13,14,17)
InChIKeyAUEGEJOPCUFJMS-UHFFFAOYSA-N
XLogP2.45
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.45
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
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 4-hexylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-hexylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 43350613) is 4-hexylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-hexylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-hexylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is CCCCCCSc1nc(=O)[nH]c(C)c1C(=O)O.
What is the InChIKey of 4-hexylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is AUEGEJOPCUFJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-3-4-5-6-7-18-10-9(11(15)16)8(2)13-12(17)14-10/h3-7H2,1-2H3,(H,15,16)(H,13,14,17).
What are the key properties of 4-hexylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-hexylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 270.35 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43350613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).