2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide

C21H21N3O2S — CID 135416460

IUPAC2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)c1
InChIInChI=1S/C21H21N3O2S/c1-14-7-6-10-17(11-14)23-19(25)13-27-21-22-15(2)18(20(26)24-21)12-16-8-4-3-5-9-16/h3-11H,12-13H2,1-2H3,(H,23,25)(H,22,24,26)
InChIKeyHUUMGBZXHVCXLQ-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.71
Rot. Bonds6

About 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide

2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 135416460) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID135416460
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)c1
InChIInChI=1S/C21H21N3O2S/c1-14-7-6-10-17(11-14)23-19(25)13-27-21-22-15(2)18(20(26)24-21)12-16-8-4-3-5-9-16/h3-11H,12-13H2,1-2H3,(H,23,25)(H,22,24,26)
InChIKeyHUUMGBZXHVCXLQ-UHFFFAOYSA-N
XLogP3.71
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4(3H)-Quinazolinone, 2-(ethylthio)-3-phenyl-
CID 63761
2-(4-Oxo-3-phenyl-3,4-dihydro-quinazolin-2-ylsulfanyl)-acetamide
CID 680931
2-[(3-methyl-4-oxo-2-quinazolinyl)thio]-N-phenylacetamide
CID 855776
1-(3-methylphenyl)-2,5-dioxo-3-pyrrolidinyl N'-phenylimidothiocarbamate
CID 2833590
2-(4-Methoxy-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-N-naphthalen-1-yl-propionamide
CID 6501406
2-(4-Methoxy-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-N-naphthalen-2-yl-propionamide
CID 6501425
2-[(5-benzyl-4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135419136
N-methyl-2-[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio]-N-phenylacetamide
CID 135460600
2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]-N-(naphthalen-1-yl)acetamide
CID 135479063
N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide
CID 820120
2-{[6-amino-1-(3-methylphenyl)-4-oxo-1,4-dihydro-2-pyrimidinyl]thio}-N-cyclohexylacetamide
CID 2171845
2-[(5-benzyl-4-hydroxy-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]-N-(4-chlorophenyl)propanamide
CID 2945339

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide (CID 135416460) is 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)c1.
What is the InChIKey of 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is HUUMGBZXHVCXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-14-7-6-10-17(11-14)23-19(25)13-27-21-22-15(2)18(20(26)24-21)12-16-8-4-3-5-9-16/h3-11H,12-13H2,1-2H3,(H,23,25)(H,22,24,26).
What are the key properties of 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 379.49 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 135416460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).