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

C13H20N2O3S — CID 43350611

IUPAC4-heptylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCCCCCCSc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-3-4-5-6-7-8-19-11-10(12(16)17)9(2)14-13(18)15-11/h3-8H2,1-2H3,(H,16,17)(H,14,15,18)
InChIKeyJRCFTUXYNZBTIU-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.84
Rot. Bonds8

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

4-heptylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 43350611) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 4-heptylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-heptylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID43350611
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name4-heptylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCCCCCCSc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-3-4-5-6-7-8-19-11-10(12(16)17)9(2)14-13(18)15-11/h3-8H2,1-2H3,(H,16,17)(H,14,15,18)
InChIKeyJRCFTUXYNZBTIU-UHFFFAOYSA-N
XLogP2.84
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.84
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
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
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
6-methyl-2-oxo-4-prop-2-enylsulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43169266
6-methyl-4-(2-methylpropylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169267
4-butylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169268

Frequently Asked Questions

What is the IUPAC name of 4-heptylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-heptylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 43350611) is 4-heptylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-heptylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-heptylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is CCCCCCCSc1nc(=O)[nH]c(C)c1C(=O)O.
What is the InChIKey of 4-heptylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is JRCFTUXYNZBTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-3-4-5-6-7-8-19-11-10(12(16)17)9(2)14-13(18)15-11/h3-8H2,1-2H3,(H,16,17)(H,14,15,18).
What are the key properties of 4-heptylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-heptylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 284.38 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43350611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).