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

C21H20ClN3O2S — CID 122198605

IUPAC2-[(5-acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
SMILESCC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(Cl)cc2)=NC1c1ccccc1
InChIInChI=1S/C21H20ClN3O2S/c1-13-19(14(2)26)20(15-6-4-3-5-7-15)25-21(23-13)28-12-18(27)24-17-10-8-16(22)9-11-17/h3-11,20H,12H2,1-2H3,(H,23,25)(H,24,27)
InChIKeyLVMAUYUPZWBLKM-UHFFFAOYSA-N
MW413.93 g/mol
LogP4.58
Rot. Bonds5

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

2-[(5-acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide (PubChem CID 122198605) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is 2-[(5-acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
PubChem CID122198605
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC Name2-[(5-acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
SMILESCC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(Cl)cc2)=NC1c1ccccc1
InChIInChI=1S/C21H20ClN3O2S/c1-13-19(14(2)26)20(15-6-4-3-5-7-15)25-21(23-13)28-12-18(27)24-17-10-8-16(22)9-11-17/h3-11,20H,12H2,1-2H3,(H,23,25)(H,24,27)
InChIKeyLVMAUYUPZWBLKM-UHFFFAOYSA-N
XLogP4.58
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide?
The IUPAC name of 2-[(5-acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide (CID 122198605) is 2-[(5-acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[(5-acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[(5-acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide is CC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(Cl)cc2)=NC1c1ccccc1.
What is the InChIKey of 2-[(5-acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide?
The InChIKey is LVMAUYUPZWBLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-13-19(14(2)26)20(15-6-4-3-5-7-15)25-21(23-13)28-12-18(27)24-17-10-8-16(22)9-11-17/h3-11,20H,12H2,1-2H3,(H,23,25)(H,24,27).
What are the key properties of 2-[(5-acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide?
2-[(5-acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide has a molecular weight of 413.93 g/mol, XLogP of 4.58, 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-(4-chlorophenyl)acetamide is sourced from PubChem (CID 122198605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).