2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-pyridin-3-ylacetamide

C19H17ClN4O2S — CID 136616517

IUPAC2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-pyridin-3-ylacetamide
SMILESCc1nc(SCc2cccc(Cl)c2)[nH]c(=O)c1CC(=O)Nc1cccnc1
InChIInChI=1S/C19H17ClN4O2S/c1-12-16(9-17(25)23-15-6-3-7-21-10-15)18(26)24-19(22-12)27-11-13-4-2-5-14(20)8-13/h2-8,10H,9,11H2,1H3,(H,23,25)(H,22,24,26)
InChIKeyPPNYZHIOEWZUIX-UHFFFAOYSA-N
MW400.89 g/mol
LogP3.60
Rot. Bonds6

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

2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-pyridin-3-ylacetamide (PubChem CID 136616517) has the molecular formula C19H17ClN4O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is 2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-pyridin-3-ylacetamide
PubChem CID136616517
Molecular FormulaC19H17ClN4O2S
Molecular Weight400.89 g/mol
Exact Mass400.08
IUPAC Name2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-pyridin-3-ylacetamide
SMILESCc1nc(SCc2cccc(Cl)c2)[nH]c(=O)c1CC(=O)Nc1cccnc1
InChIInChI=1S/C19H17ClN4O2S/c1-12-16(9-17(25)23-15-6-3-7-21-10-15)18(26)24-19(22-12)27-11-13-4-2-5-14(20)8-13/h2-8,10H,9,11H2,1H3,(H,23,25)(H,22,24,26)
InChIKeyPPNYZHIOEWZUIX-UHFFFAOYSA-N
XLogP3.60
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-[4-(dimethylamino)phenyl]acetamide
CID 136616579
2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 136616524
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-(2-methylpropyl)acetamide
CID 136616544
N-(4-methoxyphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616436
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-(pyridin-3-ylmethyl)acetamide
CID 136616364
2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-chloro-4-methylphenyl)acetamide
CID 136616173
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(3-methoxyphenyl)acetamide
CID 136616300
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 136616333
N-(4-fluorophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616229

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-pyridin-3-ylacetamide?
The IUPAC name of 2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-pyridin-3-ylacetamide (CID 136616517) is 2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-pyridin-3-ylacetamide?
The canonical SMILES for 2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-pyridin-3-ylacetamide is Cc1nc(SCc2cccc(Cl)c2)[nH]c(=O)c1CC(=O)Nc1cccnc1.
What is the InChIKey of 2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-pyridin-3-ylacetamide?
The InChIKey is PPNYZHIOEWZUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S/c1-12-16(9-17(25)23-15-6-3-7-21-10-15)18(26)24-19(22-12)27-11-13-4-2-5-14(20)8-13/h2-8,10H,9,11H2,1H3,(H,23,25)(H,22,24,26).
What are the key properties of 2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-pyridin-3-ylacetamide?
2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-pyridin-3-ylacetamide has a molecular weight of 400.89 g/mol, XLogP of 3.60, 6 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-pyridin-3-ylacetamide is sourced from PubChem (CID 136616517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).