2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methylbutyl)acetamide

C18H22FN3O2S — CID 135952773

IUPAC2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)Cc1cc(=O)[nH]c(SCc2ccccc2F)n1
InChIInChI=1S/C18H22FN3O2S/c1-12(2)7-8-20-16(23)9-14-10-17(24)22-18(21-14)25-11-13-5-3-4-6-15(13)19/h3-6,10,12H,7-9,11H2,1-2H3,(H,20,23)(H,21,22,24)
InChIKeyHMIDUJPPHLLKNL-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.91
Rot. Bonds8

About 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methylbutyl)acetamide

2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methylbutyl)acetamide (PubChem CID 135952773) has the molecular formula C18H22FN3O2S and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methylbutyl)acetamide
PubChem CID135952773
Molecular FormulaC18H22FN3O2S
Molecular Weight363.46 g/mol
Exact Mass363.14
IUPAC Name2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)Cc1cc(=O)[nH]c(SCc2ccccc2F)n1
InChIInChI=1S/C18H22FN3O2S/c1-12(2)7-8-20-16(23)9-14-10-17(24)22-18(21-14)25-11-13-5-3-4-6-15(13)19/h3-6,10,12H,7-9,11H2,1-2H3,(H,20,23)(H,21,22,24)
InChIKeyHMIDUJPPHLLKNL-UHFFFAOYSA-N
XLogP2.91
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methylbutyl)acetamide (CID 135952773) is 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)Cc1cc(=O)[nH]c(SCc2ccccc2F)n1.
What is the InChIKey of 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methylbutyl)acetamide?
The InChIKey is HMIDUJPPHLLKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2S/c1-12(2)7-8-20-16(23)9-14-10-17(24)22-18(21-14)25-11-13-5-3-4-6-15(13)19/h3-6,10,12H,7-9,11H2,1-2H3,(H,20,23)(H,21,22,24).
What are the key properties of 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methylbutyl)acetamide?
2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methylbutyl)acetamide has a molecular weight of 363.46 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 135952773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).