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

C23H40N2O3S — CID 136871943

IUPAC2-octadecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCSc1nc(C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C23H40N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-23-24-20(22(27)28)19-21(26)25-23/h19H,2-18H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyROXMHFDSHLTRSP-UHFFFAOYSA-N
MW424.65 g/mol
LogP6.82
Rot. Bonds19

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

2-octadecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 136871943) has the molecular formula C23H40N2O3S and a molecular weight of 424.65 g/mol. Its IUPAC name is 2-octadecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-octadecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID136871943
Molecular FormulaC23H40N2O3S
Molecular Weight424.65 g/mol
Exact Mass424.28
IUPAC Name2-octadecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCSc1nc(C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C23H40N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-23-24-20(22(27)28)19-21(26)25-23/h19H,2-18H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyROXMHFDSHLTRSP-UHFFFAOYSA-N
XLogP6.82
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.65
LogP ≤ 56.82
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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Frequently Asked Questions

What is the IUPAC name of 2-octadecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 2-octadecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 136871943) is 2-octadecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-octadecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-octadecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid is CCCCCCCCCCCCCCCCCCSc1nc(C(=O)O)cc(=O)[nH]1.
What is the InChIKey of 2-octadecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is ROXMHFDSHLTRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-23-24-20(22(27)28)19-21(26)25-23/h19H,2-18H2,1H3,(H,27,28)(H,24,25,26).
What are the key properties of 2-octadecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid?
2-octadecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 424.65 g/mol, XLogP of 6.82, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 136871943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).