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

C21H20ClN3O2S — CID 135689194

IUPAC3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chlorophenyl)propanamide
SMILESCc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3O2S/c1-14-18(11-12-19(26)24-17-9-7-16(22)8-10-17)20(27)25-21(23-14)28-13-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,24,26)(H,23,25,27)
InChIKeyYCDBDPAZWJOLSZ-UHFFFAOYSA-N
MW413.93 g/mol
LogP4.60
Rot. Bonds7

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

3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chlorophenyl)propanamide (PubChem CID 135689194) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chlorophenyl)propanamide.

Molecular Properties

Compound Name3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chlorophenyl)propanamide
PubChem CID135689194
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC Name3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chlorophenyl)propanamide
SMILESCc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3O2S/c1-14-18(11-12-19(26)24-17-9-7-16(22)8-10-17)20(27)25-21(23-14)28-13-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,24,26)(H,23,25,27)
InChIKeyYCDBDPAZWJOLSZ-UHFFFAOYSA-N
XLogP4.60
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 54.60
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-tert-butylphenyl)propanamide
CID 135686813
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-(2,3-dichlorophenyl)propanamide
CID 135926180
N-(4-chlorophenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616571
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-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-[4-(dimethylamino)phenyl]acetamide
CID 136616579
2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 136616186
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(4-methylphenyl)acetamide
CID 136616291
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-pyridin-4-ylpropanamide
CID 135956168
2-benzylsulfanyl-5-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-4-methyl-1H-pyrimidin-6-one
CID 135904798

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chlorophenyl)propanamide?
The IUPAC name of 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chlorophenyl)propanamide (CID 135689194) is 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chlorophenyl)propanamide.
What is the SMILES notation for 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chlorophenyl)propanamide?
The canonical SMILES for 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chlorophenyl)propanamide is Cc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chlorophenyl)propanamide?
The InChIKey is YCDBDPAZWJOLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-14-18(11-12-19(26)24-17-9-7-16(22)8-10-17)20(27)25-21(23-14)28-13-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,24,26)(H,23,25,27).
What are the key properties of 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chlorophenyl)propanamide?
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chlorophenyl)propanamide has a molecular weight of 413.93 g/mol, XLogP of 4.60, 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-(4-chlorophenyl)propanamide is sourced from PubChem (CID 135689194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).