2-hexadecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid

C21H36N2O3S — CID 136871942

IUPAC2-hexadecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCCCCCCCCCCCCCCCCSc1nc(C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C21H36N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-21-22-18(20(25)26)17-19(24)23-21/h17H,2-16H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyLEFUAWNEAQUUSW-UHFFFAOYSA-N
MW396.60 g/mol
LogP6.04
Rot. Bonds17

About 2-hexadecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid

2-hexadecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 136871942) has the molecular formula C21H36N2O3S and a molecular weight of 396.60 g/mol. Its IUPAC name is 2-hexadecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-hexadecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID136871942
Molecular FormulaC21H36N2O3S
Molecular Weight396.60 g/mol
Exact Mass396.24
IUPAC Name2-hexadecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCCCCCCCCCCCCCCCCSc1nc(C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C21H36N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-21-22-18(20(25)26)17-19(24)23-21/h17H,2-16H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyLEFUAWNEAQUUSW-UHFFFAOYSA-N
XLogP6.04
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.60
LogP ≤ 56.04
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

2-hexylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 136342308
2-(butylthio)-4-oxo-1H-pyrimidine-6-carboxylic acid
CID 135535708
methyl 2-hexylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylate
CID 136342296
2-decylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 136871940
2-dodecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 136871941
2-octadecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 136871943
2-(2-Hydroxy-5-t-octylphenyl)-benzotriazole
CID 136663405
6-oxo-2-tetradecylsulfanyl-1H-pyrimidine-4-carboxylic acid
CID 139215441
2-(Ethylsulfanyl)-6-hydroxy-4-pyrimidinecarboxylic acid
CID 135418938
6-Oxo-2-(propylthio)-1,6-dihydropyrimidine-4-carboxylic acid
CID 135496017
Methyl 2-decylthioorotate
CID 136662718
2-Undecylthioorotic acid
CID 136662728

Frequently Asked Questions

What is the IUPAC name of 2-hexadecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 2-hexadecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 136871942) is 2-hexadecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-hexadecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-hexadecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid is CCCCCCCCCCCCCCCCSc1nc(C(=O)O)cc(=O)[nH]1.
What is the InChIKey of 2-hexadecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is LEFUAWNEAQUUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-21-22-18(20(25)26)17-19(24)23-21/h17H,2-16H2,1H3,(H,25,26)(H,22,23,24).
What are the key properties of 2-hexadecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid?
2-hexadecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 396.60 g/mol, XLogP of 6.04, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 136871942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).