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

C16H26N2O3S — CID 136662728

IUPAC6-oxo-2-undecylsulfanyl-1H-pyrimidine-4-carboxylic acid
SMILESCCCCCCCCCCCSc1nc(C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C16H26N2O3S/c1-2-3-4-5-6-7-8-9-10-11-22-16-17-13(15(20)21)12-14(19)18-16/h12H,2-11H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyJKGYTKWJBVWSRM-UHFFFAOYSA-N
MW326.46 g/mol
LogP4.09
Rot. Bonds12

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

6-oxo-2-undecylsulfanyl-1H-pyrimidine-4-carboxylic acid (PubChem CID 136662728) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is 6-oxo-2-undecylsulfanyl-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-oxo-2-undecylsulfanyl-1H-pyrimidine-4-carboxylic acid
PubChem CID136662728
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Name6-oxo-2-undecylsulfanyl-1H-pyrimidine-4-carboxylic acid
SMILESCCCCCCCCCCCSc1nc(C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C16H26N2O3S/c1-2-3-4-5-6-7-8-9-10-11-22-16-17-13(15(20)21)12-14(19)18-16/h12H,2-11H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyJKGYTKWJBVWSRM-UHFFFAOYSA-N
XLogP4.09
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 54.09
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 6-oxo-2-undecylsulfanyl-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 6-oxo-2-undecylsulfanyl-1H-pyrimidine-4-carboxylic acid (CID 136662728) is 6-oxo-2-undecylsulfanyl-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-oxo-2-undecylsulfanyl-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-oxo-2-undecylsulfanyl-1H-pyrimidine-4-carboxylic acid is CCCCCCCCCCCSc1nc(C(=O)O)cc(=O)[nH]1.
What is the InChIKey of 6-oxo-2-undecylsulfanyl-1H-pyrimidine-4-carboxylic acid?
The InChIKey is JKGYTKWJBVWSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-2-3-4-5-6-7-8-9-10-11-22-16-17-13(15(20)21)12-14(19)18-16/h12H,2-11H2,1H3,(H,20,21)(H,17,18,19).
What are the key properties of 6-oxo-2-undecylsulfanyl-1H-pyrimidine-4-carboxylic acid?
6-oxo-2-undecylsulfanyl-1H-pyrimidine-4-carboxylic acid has a molecular weight of 326.46 g/mol, XLogP of 4.09, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-undecylsulfanyl-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 136662728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).