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

C21H21N3O2S — CID 122198604

IUPAC2-[(5-acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]-N-phenylacetamide
SMILESCC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2)=NC1c1ccccc1
InChIInChI=1S/C21H21N3O2S/c1-14-19(15(2)25)20(16-9-5-3-6-10-16)24-21(22-14)27-13-18(26)23-17-11-7-4-8-12-17/h3-12,20H,13H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyOLTIMXVCDIHIEH-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.92
Rot. Bonds5

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

2-[(5-acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]-N-phenylacetamide (PubChem CID 122198604) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-[(5-acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(5-acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]-N-phenylacetamide
PubChem CID122198604
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name2-[(5-acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]-N-phenylacetamide
SMILESCC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2)=NC1c1ccccc1
InChIInChI=1S/C21H21N3O2S/c1-14-19(15(2)25)20(16-9-5-3-6-10-16)24-21(22-14)27-13-18(26)23-17-11-7-4-8-12-17/h3-12,20H,13H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyOLTIMXVCDIHIEH-UHFFFAOYSA-N
XLogP3.92
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 135408823
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
N-cyclopropyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2364960
2-[(3-cyclohexyl-4-oxo-3,4-dihydro-2-quinazolinyl)thio]-N-methylacetamide
CID 2994561
2-[(5-benzyl-4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135419136
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
2-{[6-amino-4-oxo-1-(2-phenylethyl)-1,4-dihydropyrimidin-2-yl]thio}-N-(2-cyanophenyl)butanamide
CID 3243454
1-(3,4-dihydroquinolin-1(2H)-yl)-2-((4-hydroxy-6-methylpyrimidin-2-yl)thio)ethanone
CID 135408403
2-{[5-benzyl-4-hydroxy-1-(4-methylphenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N,N-diethylacetamide
CID 135465278

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[(5-acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]-N-phenylacetamide (CID 122198604) is 2-[(5-acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[(5-acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[(5-acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]-N-phenylacetamide is CC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2)=NC1c1ccccc1.
What is the InChIKey of 2-[(5-acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]-N-phenylacetamide?
The InChIKey is OLTIMXVCDIHIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-14-19(15(2)25)20(16-9-5-3-6-10-16)24-21(22-14)27-13-18(26)23-17-11-7-4-8-12-17/h3-12,20H,13H2,1-2H3,(H,22,24)(H,23,26).
What are the key properties of 2-[(5-acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]-N-phenylacetamide?
2-[(5-acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]-N-phenylacetamide has a molecular weight of 379.49 g/mol, XLogP of 3.92, 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-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 122198604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).