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

C17H28N2O3S — CID 136871941

IUPAC2-dodecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCCCCCCCCCCCCSc1nc(C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C17H28N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-23-17-18-14(16(21)22)13-15(20)19-17/h13H,2-12H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyZRHSCBYVOLJGEJ-UHFFFAOYSA-N
MW340.49 g/mol
LogP4.48
Rot. Bonds13

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

2-dodecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 136871941) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is 2-dodecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-dodecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID136871941
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC Name2-dodecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCCCCCCCCCCCCSc1nc(C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C17H28N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-23-17-18-14(16(21)22)13-15(20)19-17/h13H,2-12H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyZRHSCBYVOLJGEJ-UHFFFAOYSA-N
XLogP4.48
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 54.48
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-dodecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 2-dodecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 136871941) is 2-dodecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-dodecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-dodecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid is CCCCCCCCCCCCSc1nc(C(=O)O)cc(=O)[nH]1.
What is the InChIKey of 2-dodecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is ZRHSCBYVOLJGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-23-17-18-14(16(21)22)13-15(20)19-17/h13H,2-12H2,1H3,(H,21,22)(H,18,19,20).
What are the key properties of 2-dodecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid?
2-dodecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 340.49 g/mol, XLogP of 4.48, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 136871941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).