2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]-N-(4-methylphenyl)acetamide

C22H23N3O2S — CID 136616702

IUPAC2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2c(C)nc(SC(C)c3ccccc3)[nH]c2=O)cc1
InChIInChI=1S/C22H23N3O2S/c1-14-9-11-18(12-10-14)24-20(26)13-19-15(2)23-22(25-21(19)27)28-16(3)17-7-5-4-6-8-17/h4-12,16H,13H2,1-3H3,(H,24,26)(H,23,25,27)
InChIKeyBDSVZIVOMHQYFW-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.42
Rot. Bonds6

About 2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]-N-(4-methylphenyl)acetamide

2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]-N-(4-methylphenyl)acetamide (PubChem CID 136616702) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]-N-(4-methylphenyl)acetamide
PubChem CID136616702
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2c(C)nc(SC(C)c3ccccc3)[nH]c2=O)cc1
InChIInChI=1S/C22H23N3O2S/c1-14-9-11-18(12-10-14)24-20(26)13-19-15(2)23-22(25-21(19)27)28-16(3)17-7-5-4-6-8-17/h4-12,16H,13H2,1-3H3,(H,24,26)(H,23,25,27)
InChIKeyBDSVZIVOMHQYFW-UHFFFAOYSA-N
XLogP4.42
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromophenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide
CID 136616709
N-(4-bromo-3-methylphenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide
CID 136616738
2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide
CID 136616661
N-methyl-2-[2-[[2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetyl]amino]-1,3-thiazol-4-yl]acetamide
CID 136616627
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(4-methylphenyl)acetamide
CID 136616291
4-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one
CID 136616671
N-[2-(1H-indol-3-yl)ethyl]-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide
CID 136616626
N-[2-(3-methoxyphenyl)ethyl]-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide
CID 136616655
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-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 135896922
N-(4-chlorophenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616571

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]-N-(4-methylphenyl)acetamide (CID 136616702) is 2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cc2c(C)nc(SC(C)c3ccccc3)[nH]c2=O)cc1.
What is the InChIKey of 2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is BDSVZIVOMHQYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-14-9-11-18(12-10-14)24-20(26)13-19-15(2)23-22(25-21(19)27)28-16(3)17-7-5-4-6-8-17/h4-12,16H,13H2,1-3H3,(H,24,26)(H,23,25,27).
What are the key properties of 2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]-N-(4-methylphenyl)acetamide?
2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 393.51 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 136616702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).