4-butyl-2-[(5-fluoro-3-methylimidazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one

C13H17FN4OS — CID 136617400

IUPAC4-butyl-2-[(5-fluoro-3-methylimidazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCCCCc1cc(=O)[nH]c(SCc2c(F)ncn2C)n1
InChIInChI=1S/C13H17FN4OS/c1-3-4-5-9-6-11(19)17-13(16-9)20-7-10-12(14)15-8-18(10)2/h6,8H,3-5,7H2,1-2H3,(H,16,17,19)
InChIKeyJNSGZNOXCKRTNN-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.28
Rot. Bonds6

About 4-butyl-2-[(5-fluoro-3-methylimidazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one

4-butyl-2-[(5-fluoro-3-methylimidazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 136617400) has the molecular formula C13H17FN4OS and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-butyl-2-[(5-fluoro-3-methylimidazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-butyl-2-[(5-fluoro-3-methylimidazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID136617400
Molecular FormulaC13H17FN4OS
Molecular Weight296.37 g/mol
Exact Mass296.11
IUPAC Name4-butyl-2-[(5-fluoro-3-methylimidazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCCCCc1cc(=O)[nH]c(SCc2c(F)ncn2C)n1
InChIInChI=1S/C13H17FN4OS/c1-3-4-5-9-6-11(19)17-13(16-9)20-7-10-12(14)15-8-18(10)2/h6,8H,3-5,7H2,1-2H3,(H,16,17,19)
InChIKeyJNSGZNOXCKRTNN-UHFFFAOYSA-N
XLogP2.28
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylsulfanyl-4-tetradecyl-1H-pyrimidin-6-one
CID 137079394
4-butyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
CID 136685187
3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 136923233
2-[3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propyl]isoindole-1,3-dione
CID 136685197
2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135893852
4-heptadec-8-enyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137178356
2-(1,2-oxazol-3-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135998670
N-(1,3-benzothiazol-2-yl)-2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 136685221
2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 136685131
4-propyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one
CID 136685059
2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 137316118
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide
CID 135438647

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-[(5-fluoro-3-methylimidazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-butyl-2-[(5-fluoro-3-methylimidazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one (CID 136617400) is 4-butyl-2-[(5-fluoro-3-methylimidazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-butyl-2-[(5-fluoro-3-methylimidazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-butyl-2-[(5-fluoro-3-methylimidazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one is CCCCc1cc(=O)[nH]c(SCc2c(F)ncn2C)n1.
What is the InChIKey of 4-butyl-2-[(5-fluoro-3-methylimidazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is JNSGZNOXCKRTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4OS/c1-3-4-5-9-6-11(19)17-13(16-9)20-7-10-12(14)15-8-18(10)2/h6,8H,3-5,7H2,1-2H3,(H,16,17,19).
What are the key properties of 4-butyl-2-[(5-fluoro-3-methylimidazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one?
4-butyl-2-[(5-fluoro-3-methylimidazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 296.37 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-[(5-fluoro-3-methylimidazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136617400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).