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

C21H20ClN3O3S — CID 136687912

IUPAC2-[[5-[(4-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(C)c(Cc3ccc(Cl)cc3)c(=O)[nH]2)cc1
InChIInChI=1S/C21H20ClN3O3S/c1-13-18(11-14-3-5-15(22)6-4-14)20(27)25-21(23-13)29-12-19(26)24-16-7-9-17(28-2)10-8-16/h3-10H,11-12H2,1-2H3,(H,24,26)(H,23,25,27)
InChIKeyZWBKGZUCQBLYAN-UHFFFAOYSA-N
MW429.93 g/mol
LogP4.06
Rot. Bonds7

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

2-[[5-[(4-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 136687912) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID136687912
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Name2-[[5-[(4-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(C)c(Cc3ccc(Cl)cc3)c(=O)[nH]2)cc1
InChIInChI=1S/C21H20ClN3O3S/c1-13-18(11-14-3-5-15(22)6-4-14)20(27)25-21(23-13)29-12-19(26)24-16-7-9-17(28-2)10-8-16/h3-10H,11-12H2,1-2H3,(H,24,26)(H,23,25,27)
InChIKeyZWBKGZUCQBLYAN-UHFFFAOYSA-N
XLogP4.06
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1073988
2-[[5-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 17019871
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 135439705
N-(4-ethylphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135713659
N-(4-ethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135561335
N-(3-fluorophenyl)-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 1073986
5-[(4-methoxyphenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135547375
N-(4-acetylphenyl)-2-[[5-[(2-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135413713
N-(4-chlorophenyl)-2-[(4-ethyl-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135429234
N-(4-ethoxyphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135760293
N-(4-methoxyphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616436
2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 21231969

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-[(4-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 136687912) is 2-[[5-[(4-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-[(4-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc(C)c(Cc3ccc(Cl)cc3)c(=O)[nH]2)cc1.
What is the InChIKey of 2-[[5-[(4-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is ZWBKGZUCQBLYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-13-18(11-14-3-5-15(22)6-4-14)20(27)25-21(23-13)29-12-19(26)24-16-7-9-17(28-2)10-8-16/h3-10H,11-12H2,1-2H3,(H,24,26)(H,23,25,27).
What are the key properties of 2-[[5-[(4-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[[5-[(4-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 429.93 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 136687912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).