2-(2-benzylsulfanyl-4-methyl-6-oxopyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide

C21H21N3O3S — CID 7748580

IUPAC2-(2-benzylsulfanyl-4-methyl-6-oxopyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2c(SCc3ccccc3)nc(C)cc2=O)cc1
InChIInChI=1S/C21H21N3O3S/c1-15-12-20(26)24(21(22-15)28-14-16-6-4-3-5-7-16)13-19(25)23-17-8-10-18(27-2)11-9-17/h3-12H,13-14H2,1-2H3,(H,23,25)
InChIKeyNOFRNYZIOZILQG-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.49
Rot. Bonds7

About 2-(2-benzylsulfanyl-4-methyl-6-oxopyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide

2-(2-benzylsulfanyl-4-methyl-6-oxopyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide (PubChem CID 7748580) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-(2-benzylsulfanyl-4-methyl-6-oxopyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(2-benzylsulfanyl-4-methyl-6-oxopyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide
PubChem CID7748580
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2-(2-benzylsulfanyl-4-methyl-6-oxopyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2c(SCc3ccccc3)nc(C)cc2=O)cc1
InChIInChI=1S/C21H21N3O3S/c1-15-12-20(26)24(21(22-15)28-14-16-6-4-3-5-7-16)13-19(25)23-17-8-10-18(27-2)11-9-17/h3-12H,13-14H2,1-2H3,(H,23,25)
InChIKeyNOFRNYZIOZILQG-UHFFFAOYSA-N
XLogP3.49
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-2-[4-methyl-6-oxo-2-(2-phenylethylsulfanyl)pyrimidin-1-yl]acetamide
CID 7748810
N-(2-methoxyphenyl)-2-[4-methyl-6-oxo-2-(2-phenylethylsulfanyl)pyrimidin-1-yl]acetamide
CID 7748780
2-(2-benzylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)-N-(3-methoxyphenyl)acetamide
CID 7748671
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-(4-methoxyphenyl)acetamide
CID 108794896
2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-N-(4-methylphenyl)acetamide
CID 79370542
2-benzylsulfanyl-6-methyl-3-(2-morpholin-4-yl-2-oxoethyl)pyrimidin-4-one
CID 7748620
2-[4-methyl-6-oxo-2-(2-phenylethylsulfanyl)pyrimidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 7748800
2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)acetamide
CID 1180501
2-(2-amino-4-methyl-6-oxopyrimidin-1-yl)-N-(3-methoxyphenyl)acetamide
CID 53201654
2-(4-methoxyphenyl)sulfanyl-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 28565140
2-(2-ethyl-4-methyl-6-oxopyrimidin-1-yl)-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]acetamide
CID 59036072
N-(3-chloro-4-methylphenyl)-2-[2-(4-methoxyphenyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
CID 51370568

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfanyl-4-methyl-6-oxopyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-(2-benzylsulfanyl-4-methyl-6-oxopyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide (CID 7748580) is 2-(2-benzylsulfanyl-4-methyl-6-oxopyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(2-benzylsulfanyl-4-methyl-6-oxopyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-(2-benzylsulfanyl-4-methyl-6-oxopyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2c(SCc3ccccc3)nc(C)cc2=O)cc1.
What is the InChIKey of 2-(2-benzylsulfanyl-4-methyl-6-oxopyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide?
The InChIKey is NOFRNYZIOZILQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-15-12-20(26)24(21(22-15)28-14-16-6-4-3-5-7-16)13-19(25)23-17-8-10-18(27-2)11-9-17/h3-12H,13-14H2,1-2H3,(H,23,25).
What are the key properties of 2-(2-benzylsulfanyl-4-methyl-6-oxopyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide?
2-(2-benzylsulfanyl-4-methyl-6-oxopyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide has a molecular weight of 395.48 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfanyl-4-methyl-6-oxopyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 7748580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).