2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide

C21H21N3O3S — CID 135435942

IUPAC2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)c1
InChIInChI=1S/C21H21N3O3S/c1-14-18(11-15-7-4-3-5-8-15)20(26)24-21(22-14)28-13-19(25)23-16-9-6-10-17(12-16)27-2/h3-10,12H,11,13H2,1-2H3,(H,23,25)(H,22,24,26)
InChIKeyHWQXLVQSPIZLBB-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.41
Rot. Bonds7

About 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide

2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide (PubChem CID 135435942) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
PubChem CID135435942
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)c1
InChIInChI=1S/C21H21N3O3S/c1-14-18(11-15-7-4-3-5-8-15)20(26)24-21(22-14)28-13-19(25)23-16-9-6-10-17(12-16)27-2/h3-10,12H,11,13H2,1-2H3,(H,23,25)(H,22,24,26)
InChIKeyHWQXLVQSPIZLBB-UHFFFAOYSA-N
XLogP3.41
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide (CID 135435942) is 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CSc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)c1.
What is the InChIKey of 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is HWQXLVQSPIZLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-14-18(11-15-7-4-3-5-8-15)20(26)24-21(22-14)28-13-19(25)23-16-9-6-10-17(12-16)27-2/h3-10,12H,11,13H2,1-2H3,(H,23,25)(H,22,24,26).
What are the key properties of 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 395.48 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 135435942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).