3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(2,3-dichlorophenyl)propanamide

C21H19Cl2N3O2S — CID 135926180

IUPAC3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(2,3-dichlorophenyl)propanamide
SMILESCc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C21H19Cl2N3O2S/c1-13-15(10-11-18(27)25-17-9-5-8-16(22)19(17)23)20(28)26-21(24-13)29-12-14-6-3-2-4-7-14/h2-9H,10-12H2,1H3,(H,25,27)(H,24,26,28)
InChIKeyRTRKMDKCBMVUOA-UHFFFAOYSA-N
MW448.38 g/mol
LogP5.25
Rot. Bonds7

About 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(2,3-dichlorophenyl)propanamide

3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(2,3-dichlorophenyl)propanamide (PubChem CID 135926180) has the molecular formula C21H19Cl2N3O2S and a molecular weight of 448.38 g/mol. Its IUPAC name is 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(2,3-dichlorophenyl)propanamide.

Molecular Properties

Compound Name3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(2,3-dichlorophenyl)propanamide
PubChem CID135926180
Molecular FormulaC21H19Cl2N3O2S
Molecular Weight448.38 g/mol
Exact Mass447.06
IUPAC Name3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(2,3-dichlorophenyl)propanamide
SMILESCc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C21H19Cl2N3O2S/c1-13-15(10-11-18(27)25-17-9-5-8-16(22)19(17)23)20(28)26-21(24-13)29-12-14-6-3-2-4-7-14/h2-9H,10-12H2,1H3,(H,25,27)(H,24,26,28)
InChIKeyRTRKMDKCBMVUOA-UHFFFAOYSA-N
XLogP5.25
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.38
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chlorophenyl)propanamide
CID 135689194
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chloro-2-fluorophenyl)propanamide
CID 135732280
N-(3-acetylphenyl)-3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135732277
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-tert-butylphenyl)propanamide
CID 135686813
2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-chloro-4-methylphenyl)acetamide
CID 136616173
2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 135713676
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-propan-2-ylphenyl)propanamide
CID 137296539
2-benzylsulfanyl-5-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-4-methyl-1H-pyrimidin-6-one
CID 135904798
N-(2-benzylphenyl)-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135676896
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-cyclohexyl-N-methylpropanamide
CID 135927540
2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 136616186
2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 136616177

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(2,3-dichlorophenyl)propanamide?
The IUPAC name of 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(2,3-dichlorophenyl)propanamide (CID 135926180) is 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(2,3-dichlorophenyl)propanamide.
What is the SMILES notation for 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(2,3-dichlorophenyl)propanamide?
The canonical SMILES for 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(2,3-dichlorophenyl)propanamide is Cc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(2,3-dichlorophenyl)propanamide?
The InChIKey is RTRKMDKCBMVUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O2S/c1-13-15(10-11-18(27)25-17-9-5-8-16(22)19(17)23)20(28)26-21(24-13)29-12-14-6-3-2-4-7-14/h2-9H,10-12H2,1H3,(H,25,27)(H,24,26,28).
What are the key properties of 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(2,3-dichlorophenyl)propanamide?
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(2,3-dichlorophenyl)propanamide has a molecular weight of 448.38 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(2,3-dichlorophenyl)propanamide is sourced from PubChem (CID 135926180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).