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

C19H17FN4O2S — CID 135952757

IUPAC2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(Cc1cc(=O)[nH]c(SCc2ccccc2F)n1)NCc1cccnc1
InChIInChI=1S/C19H17FN4O2S/c20-16-6-2-1-5-14(16)12-27-19-23-15(9-18(26)24-19)8-17(25)22-11-13-4-3-7-21-10-13/h1-7,9-10H,8,11-12H2,(H,22,25)(H,23,24,26)
InChIKeyCXGSYJOOCOUQBJ-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.46
Rot. Bonds7

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

2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 135952757) has the molecular formula C19H17FN4O2S and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID135952757
Molecular FormulaC19H17FN4O2S
Molecular Weight384.44 g/mol
Exact Mass384.11
IUPAC Name2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(Cc1cc(=O)[nH]c(SCc2ccccc2F)n1)NCc1cccnc1
InChIInChI=1S/C19H17FN4O2S/c20-16-6-2-1-5-14(16)12-27-19-23-15(9-18(26)24-19)8-17(25)22-11-13-4-3-7-21-10-13/h1-7,9-10H,8,11-12H2,(H,22,25)(H,23,24,26)
InChIKeyCXGSYJOOCOUQBJ-UHFFFAOYSA-N
XLogP2.46
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 135952757) is 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)acetamide is O=C(Cc1cc(=O)[nH]c(SCc2ccccc2F)n1)NCc1cccnc1.
What is the InChIKey of 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is CXGSYJOOCOUQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2S/c20-16-6-2-1-5-14(16)12-27-19-23-15(9-18(26)24-19)8-17(25)22-11-13-4-3-7-21-10-13/h1-7,9-10H,8,11-12H2,(H,22,25)(H,23,24,26).
What are the key properties of 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)acetamide?
2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 384.44 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 135952757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).