2-methylsulfanyl-4-tetradecyl-1H-pyrimidin-6-one

C19H34N2OS — CID 137079394

IUPAC2-methylsulfanyl-4-tetradecyl-1H-pyrimidin-6-one
SMILESCCCCCCCCCCCCCCc1cc(=O)[nH]c(SC)n1
InChIInChI=1S/C19H34N2OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-16-18(22)21-19(20-17)23-2/h16H,3-15H2,1-2H3,(H,20,21,22)
InChIKeyOPYWKGATUGVRJS-UHFFFAOYSA-N
MW338.56 g/mol
LogP5.74
Rot. Bonds14

About 2-methylsulfanyl-4-tetradecyl-1H-pyrimidin-6-one

2-methylsulfanyl-4-tetradecyl-1H-pyrimidin-6-one (PubChem CID 137079394) has the molecular formula C19H34N2OS and a molecular weight of 338.56 g/mol. Its IUPAC name is 2-methylsulfanyl-4-tetradecyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methylsulfanyl-4-tetradecyl-1H-pyrimidin-6-one
PubChem CID137079394
Molecular FormulaC19H34N2OS
Molecular Weight338.56 g/mol
Exact Mass338.24
IUPAC Name2-methylsulfanyl-4-tetradecyl-1H-pyrimidin-6-one
SMILESCCCCCCCCCCCCCCc1cc(=O)[nH]c(SC)n1
InChIInChI=1S/C19H34N2OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-16-18(22)21-19(20-17)23-2/h16H,3-15H2,1-2H3,(H,20,21,22)
InChIKeyOPYWKGATUGVRJS-UHFFFAOYSA-N
XLogP5.74
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.56
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-heptadec-8-enyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137178356
2-amino-4-hexyl-1H-pyrimidin-6-one
CID 156874763
4-(aminomethyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135934367
4-(2-cyclopentylethyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137025477
3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 136923233
2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135893852
2-fluoro-2-methyl-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]hexanamide
CID 146108897
4-butyl-2-[(5-fluoro-3-methylimidazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136617400
4-butyl-2-propan-2-yl-1H-pyrimidin-6-one
CID 136805670
4-butyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
CID 136685187
1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[12-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]dodecyl]urea
CID 136805485
1-(6-oxo-4-undecyl-1H-pyrimidin-2-yl)-3-[6-[(6-oxo-4-undecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
CID 136883553

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-tetradecyl-1H-pyrimidin-6-one?
The IUPAC name of 2-methylsulfanyl-4-tetradecyl-1H-pyrimidin-6-one (CID 137079394) is 2-methylsulfanyl-4-tetradecyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methylsulfanyl-4-tetradecyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-methylsulfanyl-4-tetradecyl-1H-pyrimidin-6-one is CCCCCCCCCCCCCCc1cc(=O)[nH]c(SC)n1.
What is the InChIKey of 2-methylsulfanyl-4-tetradecyl-1H-pyrimidin-6-one?
The InChIKey is OPYWKGATUGVRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-16-18(22)21-19(20-17)23-2/h16H,3-15H2,1-2H3,(H,20,21,22).
What are the key properties of 2-methylsulfanyl-4-tetradecyl-1H-pyrimidin-6-one?
2-methylsulfanyl-4-tetradecyl-1H-pyrimidin-6-one has a molecular weight of 338.56 g/mol, XLogP of 5.74, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-tetradecyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137079394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).