1-(2-fluorophenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea

C22H17FN4O2S — CID 46332009

IUPAC1-(2-fluorophenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
SMILESO=C(Nc1ccccc1F)Nc1ccccc1SCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C22H17FN4O2S/c23-16-7-1-2-8-17(16)25-22(29)26-18-9-3-4-10-19(18)30-14-15-13-21(28)27-12-6-5-11-20(27)24-15/h1-13H,14H2,(H2,25,26,29)
InChIKeyAWLFQOWYDMZQET-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.77
Rot. Bonds5

About 1-(2-fluorophenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea

1-(2-fluorophenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea (PubChem CID 46332009) has the molecular formula C22H17FN4O2S and a molecular weight of 420.47 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
PubChem CID46332009
Molecular FormulaC22H17FN4O2S
Molecular Weight420.47 g/mol
Exact Mass420.11
IUPAC Name1-(2-fluorophenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
SMILESO=C(Nc1ccccc1F)Nc1ccccc1SCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C22H17FN4O2S/c23-16-7-1-2-8-17(16)25-22(29)26-18-9-3-4-10-19(18)30-14-15-13-21(28)27-12-6-5-11-20(27)24-15/h1-13H,14H2,(H2,25,26,29)
InChIKeyAWLFQOWYDMZQET-UHFFFAOYSA-N
XLogP4.77
TPSA75.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea?
The IUPAC name of 1-(2-fluorophenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea (CID 46332009) is 1-(2-fluorophenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea is O=C(Nc1ccccc1F)Nc1ccccc1SCc1cc(=O)n2ccccc2n1.
What is the InChIKey of 1-(2-fluorophenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea?
The InChIKey is AWLFQOWYDMZQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O2S/c23-16-7-1-2-8-17(16)25-22(29)26-18-9-3-4-10-19(18)30-14-15-13-21(28)27-12-6-5-11-20(27)24-15/h1-13H,14H2,(H2,25,26,29).
What are the key properties of 1-(2-fluorophenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea?
1-(2-fluorophenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea has a molecular weight of 420.47 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea is sourced from PubChem (CID 46332009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).