2-[[5-acetyl-6-methyl-4-(4-methylphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide

C23H25N3O2S — CID 122198611

IUPAC2-[[5-acetyl-6-methyl-4-(4-methylphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)cc2)=NC1c1ccc(C)cc1
InChIInChI=1S/C23H25N3O2S/c1-14-5-9-18(10-6-14)22-21(17(4)27)16(3)24-23(26-22)29-13-20(28)25-19-11-7-15(2)8-12-19/h5-12,22H,13H2,1-4H3,(H,24,26)(H,25,28)
InChIKeyPCMLDEKGJGTWDD-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.54
Rot. Bonds5

About 2-[[5-acetyl-6-methyl-4-(4-methylphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide

2-[[5-acetyl-6-methyl-4-(4-methylphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 122198611) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-[[5-acetyl-6-methyl-4-(4-methylphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-acetyl-6-methyl-4-(4-methylphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID122198611
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name2-[[5-acetyl-6-methyl-4-(4-methylphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)cc2)=NC1c1ccc(C)cc1
InChIInChI=1S/C23H25N3O2S/c1-14-5-9-18(10-6-14)22-21(17(4)27)16(3)24-23(26-22)29-13-20(28)25-19-11-7-15(2)8-12-19/h5-12,22H,13H2,1-4H3,(H,24,26)(H,25,28)
InChIKeyPCMLDEKGJGTWDD-UHFFFAOYSA-N
XLogP4.54
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (4S)-6-methyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 126343024
ethyl (4R)-4-(4-ethoxyphenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 124531611
methyl 2-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetate
CID 4239381
ethyl (4S)-2-(2-anilino-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 124531650
N-(4-fluorophenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 2824699
(4R)-6-methyl-2-methylsulfanyl-N,4-diphenyl-1,4-dihydropyrimidine-5-carboxamide
CID 40640102
4-[[2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 1046456
ethyl (4R)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 124531653
4-[[2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 4081638
2-[[(4R)-5-acetyl-3-cyano-4-(4-hydroxyphenyl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 1380386
2-(4-amino-3-methylphenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 79147675
2-[[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 40571674

Frequently Asked Questions

What is the IUPAC name of 2-[[5-acetyl-6-methyl-4-(4-methylphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[5-acetyl-6-methyl-4-(4-methylphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide (CID 122198611) is 2-[[5-acetyl-6-methyl-4-(4-methylphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-acetyl-6-methyl-4-(4-methylphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-acetyl-6-methyl-4-(4-methylphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide is CC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)cc2)=NC1c1ccc(C)cc1.
What is the InChIKey of 2-[[5-acetyl-6-methyl-4-(4-methylphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is PCMLDEKGJGTWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-14-5-9-18(10-6-14)22-21(17(4)27)16(3)24-23(26-22)29-13-20(28)25-19-11-7-15(2)8-12-19/h5-12,22H,13H2,1-4H3,(H,24,26)(H,25,28).
What are the key properties of 2-[[5-acetyl-6-methyl-4-(4-methylphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
2-[[5-acetyl-6-methyl-4-(4-methylphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 407.54 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-acetyl-6-methyl-4-(4-methylphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 122198611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).