2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-[4-(dimethylamino)phenyl]acetamide

C22H23ClN4O2S — CID 136616579

IUPAC2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-[4-(dimethylamino)phenyl]acetamide
SMILESCc1nc(SCc2cccc(Cl)c2)[nH]c(=O)c1CC(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C22H23ClN4O2S/c1-14-19(12-20(28)25-17-7-9-18(10-8-17)27(2)3)21(29)26-22(24-14)30-13-15-5-4-6-16(23)11-15/h4-11H,12-13H2,1-3H3,(H,25,28)(H,24,26,29)
InChIKeyKIYOFHJFTXZSIF-UHFFFAOYSA-N
MW442.97 g/mol
LogP4.27
Rot. Bonds7

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

2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-[4-(dimethylamino)phenyl]acetamide (PubChem CID 136616579) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is 2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-[4-(dimethylamino)phenyl]acetamide
PubChem CID136616579
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC Name2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-[4-(dimethylamino)phenyl]acetamide
SMILESCc1nc(SCc2cccc(Cl)c2)[nH]c(=O)c1CC(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C22H23ClN4O2S/c1-14-19(12-20(28)25-17-7-9-18(10-8-17)27(2)3)21(29)26-22(24-14)30-13-15-5-4-6-16(23)11-15/h4-11H,12-13H2,1-3H3,(H,25,28)(H,24,26,29)
InChIKeyKIYOFHJFTXZSIF-UHFFFAOYSA-N
XLogP4.27
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616571
ethyl 4-[[2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]amino]benzoate
CID 136616580
2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-pyridin-3-ylacetamide
CID 136616517
N-(4-methoxyphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616436
2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(2-methylpropyl)acetamide
CID 136616544
2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 136616524
2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-chloro-4-methylphenyl)acetamide
CID 136616173
N-(4-fluorophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616229
2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 136616186
2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 136616372
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(4-methylphenyl)acetamide
CID 136616291
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chlorophenyl)propanamide
CID 135689194

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-[4-(dimethylamino)phenyl]acetamide?
The IUPAC name of 2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-[4-(dimethylamino)phenyl]acetamide (CID 136616579) is 2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-[4-(dimethylamino)phenyl]acetamide.
What is the SMILES notation for 2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-[4-(dimethylamino)phenyl]acetamide?
The canonical SMILES for 2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-[4-(dimethylamino)phenyl]acetamide is Cc1nc(SCc2cccc(Cl)c2)[nH]c(=O)c1CC(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of 2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-[4-(dimethylamino)phenyl]acetamide?
The InChIKey is KIYOFHJFTXZSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S/c1-14-19(12-20(28)25-17-7-9-18(10-8-17)27(2)3)21(29)26-22(24-14)30-13-15-5-4-6-16(23)11-15/h4-11H,12-13H2,1-3H3,(H,25,28)(H,24,26,29).
What are the key properties of 2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-[4-(dimethylamino)phenyl]acetamide?
2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 442.97 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 136616579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).