1-[4-(diethylamino)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

C18H23N3OS — CID 25199541

IUPAC1-[4-(diethylamino)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCCN(CC)c1ccc(C(=O)CSc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C18H23N3OS/c1-5-21(6-2)16-9-7-15(8-10-16)17(22)12-23-18-19-13(3)11-14(4)20-18/h7-11H,5-6,12H2,1-4H3
InChIKeyIKGAYAPGPXKDRD-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.91
Rot. Bonds7

About 1-[4-(diethylamino)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

1-[4-(diethylamino)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (PubChem CID 25199541) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(diethylamino)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
PubChem CID25199541
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name1-[4-(diethylamino)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCCN(CC)c1ccc(C(=O)CSc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C18H23N3OS/c1-5-21(6-2)16-9-7-15(8-10-16)17(22)12-23-18-19-13(3)11-14(4)20-18/h7-11H,5-6,12H2,1-4H3
InChIKeyIKGAYAPGPXKDRD-UHFFFAOYSA-N
XLogP3.91
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-[4-(diethylamino)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (CID 25199541) is 1-[4-(diethylamino)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(diethylamino)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(diethylamino)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is CCN(CC)c1ccc(C(=O)CSc2nc(C)cc(C)n2)cc1.
What is the InChIKey of 1-[4-(diethylamino)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is IKGAYAPGPXKDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-5-21(6-2)16-9-7-15(8-10-16)17(22)12-23-18-19-13(3)11-14(4)20-18/h7-11H,5-6,12H2,1-4H3.
What are the key properties of 1-[4-(diethylamino)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
1-[4-(diethylamino)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 329.47 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 25199541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).