2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide

C21H20FN3O2S2 — CID 136616333

IUPAC2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cc2c(C)nc(SCc3ccc(F)cc3)[nH]c2=O)c1
InChIInChI=1S/C21H20FN3O2S2/c1-13-18(11-19(26)24-16-4-3-5-17(10-16)28-2)20(27)25-21(23-13)29-12-14-6-8-15(22)9-7-14/h3-10H,11-12H2,1-2H3,(H,24,26)(H,23,25,27)
InChIKeyCASRMGYFLHSRKI-UHFFFAOYSA-N
MW429.54 g/mol
LogP4.41
Rot. Bonds7

About 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide

2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 136616333) has the molecular formula C21H20FN3O2S2 and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID136616333
Molecular FormulaC21H20FN3O2S2
Molecular Weight429.54 g/mol
Exact Mass429.10
IUPAC Name2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cc2c(C)nc(SCc3ccc(F)cc3)[nH]c2=O)c1
InChIInChI=1S/C21H20FN3O2S2/c1-13-18(11-19(26)24-16-4-3-5-17(10-16)28-2)20(27)25-21(23-13)29-12-14-6-8-15(22)9-7-14/h3-10H,11-12H2,1-2H3,(H,24,26)(H,23,25,27)
InChIKeyCASRMGYFLHSRKI-UHFFFAOYSA-N
XLogP4.41
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 136616186
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(3-methoxyphenyl)acetamide
CID 136616300
N-(4-fluorophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616229
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(4-methylphenyl)acetamide
CID 136616291
N-(4-bromo-3-methylphenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616326
2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-chloro-4-methylphenyl)acetamide
CID 136616173
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(2-methylpropyl)acetamide
CID 136616268
N-(4-chlorophenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616571
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 135952658
N-cyclohexyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616273
N-(4-methoxyphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616436
2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 136616257

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 136616333) is 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)Cc2c(C)nc(SCc3ccc(F)cc3)[nH]c2=O)c1.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is CASRMGYFLHSRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2S2/c1-13-18(11-19(26)24-16-4-3-5-17(10-16)28-2)20(27)25-21(23-13)29-12-14-6-8-15(22)9-7-14/h3-10H,11-12H2,1-2H3,(H,24,26)(H,23,25,27).
What are the key properties of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide?
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 429.54 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 136616333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).