2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone

C21H19N3O3S — CID 155537605

IUPAC2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nccc(Nc3cccc(C(C)=O)c3)n2)cc1
InChIInChI=1S/C21H19N3O3S/c1-14(25)16-4-3-5-17(12-16)23-20-10-11-22-21(24-20)28-13-19(26)15-6-8-18(27-2)9-7-15/h3-12H,13H2,1-2H3,(H,22,23,24)
InChIKeyPGLAZEBVAITZDJ-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.41
Rot. Bonds8

About 2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone

2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone (PubChem CID 155537605) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
PubChem CID155537605
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nccc(Nc3cccc(C(C)=O)c3)n2)cc1
InChIInChI=1S/C21H19N3O3S/c1-14(25)16-4-3-5-17(12-16)23-20-10-11-22-21(24-20)28-13-19(26)15-6-8-18(27-2)9-7-15/h3-12H,13H2,1-2H3,(H,22,23,24)
InChIKeyPGLAZEBVAITZDJ-UHFFFAOYSA-N
XLogP4.41
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone (CID 155537605) is 2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nccc(Nc3cccc(C(C)=O)c3)n2)cc1.
What is the InChIKey of 2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone?
The InChIKey is PGLAZEBVAITZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-14(25)16-4-3-5-17(12-16)23-20-10-11-22-21(24-20)28-13-19(26)15-6-8-18(27-2)9-7-15/h3-12H,13H2,1-2H3,(H,22,23,24).
What are the key properties of 2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone?
2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone has a molecular weight of 393.47 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 155537605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).