1-(4-bromophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone

C19H15BrN2OS — CID 2238750

IUPAC1-(4-bromophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(-c2ccccc2)nc(SCC(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C19H15BrN2OS/c1-13-11-17(14-5-3-2-4-6-14)22-19(21-13)24-12-18(23)15-7-9-16(20)10-8-15/h2-11H,12H2,1H3
InChIKeyMGCWHSKKCHTHGG-UHFFFAOYSA-N
MW399.31 g/mol
LogP5.19
Rot. Bonds5

About 1-(4-bromophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone

1-(4-bromophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone (PubChem CID 2238750) has the molecular formula C19H15BrN2OS and a molecular weight of 399.31 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone
PubChem CID2238750
Molecular FormulaC19H15BrN2OS
Molecular Weight399.31 g/mol
Exact Mass398.01
IUPAC Name1-(4-bromophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(-c2ccccc2)nc(SCC(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C19H15BrN2OS/c1-13-11-17(14-5-3-2-4-6-14)22-19(21-13)24-12-18(23)15-7-9-16(20)10-8-15/h2-11H,12H2,1H3
InChIKeyMGCWHSKKCHTHGG-UHFFFAOYSA-N
XLogP5.19
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.31
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone (CID 2238750) is 1-(4-bromophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone is Cc1cc(-c2ccccc2)nc(SCC(=O)c2ccc(Br)cc2)n1.
What is the InChIKey of 1-(4-bromophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is MGCWHSKKCHTHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2OS/c1-13-11-17(14-5-3-2-4-6-14)22-19(21-13)24-12-18(23)15-7-9-16(20)10-8-15/h2-11H,12H2,1H3.
What are the key properties of 1-(4-bromophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone?
1-(4-bromophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 399.31 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 2238750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).