2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one

C18H18N2O2S — CID 118708978

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCc1cc(C)nc(SC2=C(O)CC(c3ccccc3)CC2=O)n1
InChIInChI=1S/C18H18N2O2S/c1-11-8-12(2)20-18(19-11)23-17-15(21)9-14(10-16(17)22)13-6-4-3-5-7-13/h3-8,14,21H,9-10H2,1-2H3
InChIKeyOVRJLZAAKASFCK-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.10
Rot. Bonds3

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 118708978) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID118708978
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCc1cc(C)nc(SC2=C(O)CC(c3ccccc3)CC2=O)n1
InChIInChI=1S/C18H18N2O2S/c1-11-8-12(2)20-18(19-11)23-17-15(21)9-14(10-16(17)22)13-6-4-3-5-7-13/h3-8,14,21H,9-10H2,1-2H3
InChIKeyOVRJLZAAKASFCK-UHFFFAOYSA-N
XLogP4.10
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 118708978) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one is Cc1cc(C)nc(SC2=C(O)CC(c3ccccc3)CC2=O)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is OVRJLZAAKASFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-11-8-12(2)20-18(19-11)23-17-15(21)9-14(10-16(17)22)13-6-4-3-5-7-13/h3-8,14,21H,9-10H2,1-2H3.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 326.42 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 118708978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).