N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)benzamide

C20H17N3O2S — CID 1380460

IUPACN-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)benzamide
SMILESCSc1nc(-c2ccccc2)nc(NC(=O)c2ccccc2)c1C(C)=O
InChIInChI=1S/C20H17N3O2S/c1-13(24)16-18(22-19(25)15-11-7-4-8-12-15)21-17(23-20(16)26-2)14-9-5-3-6-10-14/h3-12H,1-2H3,(H,21,22,23,25)
InChIKeyAFGDAVUKFOYTEH-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.32
Rot. Bonds5

About N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)benzamide

N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)benzamide (PubChem CID 1380460) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)benzamide.

Molecular Properties

Compound NameN-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)benzamide
PubChem CID1380460
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC NameN-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)benzamide
SMILESCSc1nc(-c2ccccc2)nc(NC(=O)c2ccccc2)c1C(C)=O
InChIInChI=1S/C20H17N3O2S/c1-13(24)16-18(22-19(25)15-11-7-4-8-12-15)21-17(23-20(16)26-2)14-9-5-3-6-10-14/h3-12H,1-2H3,(H,21,22,23,25)
InChIKeyAFGDAVUKFOYTEH-UHFFFAOYSA-N
XLogP4.32
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)benzamide?
The IUPAC name of N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)benzamide (CID 1380460) is N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)benzamide.
What is the SMILES notation for N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)benzamide?
The canonical SMILES for N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)benzamide is CSc1nc(-c2ccccc2)nc(NC(=O)c2ccccc2)c1C(C)=O.
What is the InChIKey of N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)benzamide?
The InChIKey is AFGDAVUKFOYTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-13(24)16-18(22-19(25)15-11-7-4-8-12-15)21-17(23-20(16)26-2)14-9-5-3-6-10-14/h3-12H,1-2H3,(H,21,22,23,25).
What are the key properties of N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)benzamide?
N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)benzamide has a molecular weight of 363.44 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)benzamide is sourced from PubChem (CID 1380460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).