2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-chloro-4-methylphenyl)acetamide

C21H20ClN3O2S — CID 136616173

IUPAC2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2c(C)nc(SCc3ccccc3)[nH]c2=O)cc1Cl
InChIInChI=1S/C21H20ClN3O2S/c1-13-8-9-16(10-18(13)22)24-19(26)11-17-14(2)23-21(25-20(17)27)28-12-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,24,26)(H,23,25,27)
InChIKeyRRAPDHXAKNFPKM-UHFFFAOYSA-N
MW413.93 g/mol
LogP4.51
Rot. Bonds6

About 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-chloro-4-methylphenyl)acetamide

2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 136616173) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-chloro-4-methylphenyl)acetamide
PubChem CID136616173
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC Name2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2c(C)nc(SCc3ccccc3)[nH]c2=O)cc1Cl
InChIInChI=1S/C21H20ClN3O2S/c1-13-8-9-16(10-18(13)22)24-19(26)11-17-14(2)23-21(25-20(17)27)28-12-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,24,26)(H,23,25,27)
InChIKeyRRAPDHXAKNFPKM-UHFFFAOYSA-N
XLogP4.51
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-chloro-4-methylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 136616186
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(3-chloro-4-methylphenyl)acetamide
CID 135952655
N-(4-chlorophenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616571
N-(4-fluorophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616229
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chlorophenyl)propanamide
CID 135689194
N-(4-bromo-3-methylphenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616326
2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-[4-(dimethylamino)phenyl]acetamide
CID 136616579
N-(4-methoxyphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616436
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 136616333
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(4-methylphenyl)acetamide
CID 136616291
2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-pyridin-3-ylacetamide
CID 136616517
ethyl 4-[[2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]amino]benzoate
CID 136616580

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-chloro-4-methylphenyl)acetamide (CID 136616173) is 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cc2c(C)nc(SCc3ccccc3)[nH]c2=O)cc1Cl.
What is the InChIKey of 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-chloro-4-methylphenyl)acetamide?
The InChIKey is RRAPDHXAKNFPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-13-8-9-16(10-18(13)22)24-19(26)11-17-14(2)23-21(25-20(17)27)28-12-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,24,26)(H,23,25,27).
What are the key properties of 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-chloro-4-methylphenyl)acetamide?
2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 413.93 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 136616173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).