2-(2-((2-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(3-methoxybenzyl)acetamide

C21H20FN3O3S — CID 135952789

IUPAC2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOC1=CC=CC(=C1)CNC(=O)CC2=CC(=O)NC(=N2)SCC3=CC=CC=C3F
InChIInChI=1S/C21H20FN3O3S/c1-28-17-7-4-5-14(9-17)12-23-19(26)10-16-11-20(27)25-21(24-16)29-13-15-6-2-3-8-18(15)22/h2-9,11H,10,12-13H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyOQAKYXXRWOIEED-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.50
Rot. Bonds8

About 2-(2-((2-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(3-methoxybenzyl)acetamide

2-(2-((2-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(3-methoxybenzyl)acetamide (PubChem CID 135952789) has the molecular formula C21H20FN3O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(2-((2-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(3-methoxybenzyl)acetamide
PubChem CID135952789
Molecular FormulaC21H20FN3O3S
Molecular Weight413.50 g/mol
Exact Mass413.12
IUPAC Name2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOC1=CC=CC(=C1)CNC(=O)CC2=CC(=O)NC(=N2)SCC3=CC=CC=C3F
InChIInChI=1S/C21H20FN3O3S/c1-28-17-7-4-5-14(9-17)12-23-19(26)10-16-11-20(27)25-21(24-16)29-13-15-6-2-3-8-18(15)22/h2-9,11H,10,12-13H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyOQAKYXXRWOIEED-UHFFFAOYSA-N
XLogP2.50
TPSA105.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity655

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-((2-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(3-methoxybenzyl)acetamide?
The IUPAC name of 2-(2-((2-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(3-methoxybenzyl)acetamide (CID 135952789) is 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(2-((2-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(3-methoxybenzyl)acetamide?
The canonical SMILES for 2-(2-((2-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(3-methoxybenzyl)acetamide is COC1=CC=CC(=C1)CNC(=O)CC2=CC(=O)NC(=N2)SCC3=CC=CC=C3F.
What is the InChIKey of 2-(2-((2-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(3-methoxybenzyl)acetamide?
The InChIKey is OQAKYXXRWOIEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-28-17-7-4-5-14(9-17)12-23-19(26)10-16-11-20(27)25-21(24-16)29-13-15-6-2-3-8-18(15)22/h2-9,11H,10,12-13H2,1H3,(H,23,26)(H,24,25,27).
What are the key properties of 2-(2-((2-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(3-methoxybenzyl)acetamide?
2-(2-((2-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(3-methoxybenzyl)acetamide has a molecular weight of 413.50 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-((2-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(3-methoxybenzyl)acetamide is sourced from PubChem (CID 135952789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).