2-dodecylsulfanyl-4-hydroxy-1H-pyrimidin-6-one

C16H28N2O2S — CID 127043534

IUPAC2-dodecylsulfanyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCCCCCCCCCCCCSc1nc(O)cc(=O)[nH]1
InChIInChI=1S/C16H28N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-21-16-17-14(19)13-15(20)18-16/h13H,2-12H2,1H3,(H2,17,18,19,20)
InChIKeyNICJIGQVBSYRHW-UHFFFAOYSA-N
MW312.48 g/mol
LogP4.49
Rot. Bonds12

About 2-dodecylsulfanyl-4-hydroxy-1H-pyrimidin-6-one

2-dodecylsulfanyl-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 127043534) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 2-dodecylsulfanyl-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-dodecylsulfanyl-4-hydroxy-1H-pyrimidin-6-one
PubChem CID127043534
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name2-dodecylsulfanyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCCCCCCCCCCCCSc1nc(O)cc(=O)[nH]1
InChIInChI=1S/C16H28N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-21-16-17-14(19)13-15(20)18-16/h13H,2-12H2,1H3,(H2,17,18,19,20)
InChIKeyNICJIGQVBSYRHW-UHFFFAOYSA-N
XLogP4.49
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 54.49
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-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-dodecylsulfanyl-4-hydroxy-1H-pyrimidin-6-one (CID 127043534) is 2-dodecylsulfanyl-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-dodecylsulfanyl-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-dodecylsulfanyl-4-hydroxy-1H-pyrimidin-6-one is CCCCCCCCCCCCSc1nc(O)cc(=O)[nH]1.
What is the InChIKey of 2-dodecylsulfanyl-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is NICJIGQVBSYRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-21-16-17-14(19)13-15(20)18-16/h13H,2-12H2,1H3,(H2,17,18,19,20).
What are the key properties of 2-dodecylsulfanyl-4-hydroxy-1H-pyrimidin-6-one?
2-dodecylsulfanyl-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 312.48 g/mol, XLogP of 4.49, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylsulfanyl-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 127043534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).