2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-4-ylmethyl)acetamide

C20H19FN4O2S — CID 135952849

IUPAC2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-4-ylmethyl)acetamide
SMILESCc1nc(SCc2ccccc2F)[nH]c(=O)c1CC(=O)NCc1ccncc1
InChIInChI=1S/C20H19FN4O2S/c1-13-16(10-18(26)23-11-14-6-8-22-9-7-14)19(27)25-20(24-13)28-12-15-4-2-3-5-17(15)21/h2-9H,10-12H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyMTXMHLBSFQQKAC-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.76
Rot. Bonds7

About 2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-4-ylmethyl)acetamide

2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 135952849) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-4-ylmethyl)acetamide
PubChem CID135952849
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC Name2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-4-ylmethyl)acetamide
SMILESCc1nc(SCc2ccccc2F)[nH]c(=O)c1CC(=O)NCc1ccncc1
InChIInChI=1S/C20H19FN4O2S/c1-13-16(10-18(26)23-11-14-6-8-22-9-7-14)19(27)25-20(24-13)28-12-15-4-2-3-5-17(15)21/h2-9H,10-12H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyMTXMHLBSFQQKAC-UHFFFAOYSA-N
XLogP2.76
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.76
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]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-4-ylmethyl)acetamide (CID 135952849) is 2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-4-ylmethyl)acetamide is Cc1nc(SCc2ccccc2F)[nH]c(=O)c1CC(=O)NCc1ccncc1.
What is the InChIKey of 2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is MTXMHLBSFQQKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c1-13-16(10-18(26)23-11-14-6-8-22-9-7-14)19(27)25-20(24-13)28-12-15-4-2-3-5-17(15)21/h2-9H,10-12H2,1H3,(H,23,26)(H,24,25,27).
What are the key properties of 2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-4-ylmethyl)acetamide?
2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 398.46 g/mol, XLogP of 2.76, 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]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 135952849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).