4-(1-cyclohexylpropan-2-yl)-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one

C23H30N2O2S — CID 166606455

IUPAC4-(1-cyclohexylpropan-2-yl)-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
SMILESCCc1c(C(C)CC2CCCCC2)nc(SCC(=O)c2ccccc2)[nH]c1=O
InChIInChI=1S/C23H30N2O2S/c1-3-19-21(16(2)14-17-10-6-4-7-11-17)24-23(25-22(19)27)28-15-20(26)18-12-8-5-9-13-18/h5,8-9,12-13,16-17H,3-4,6-7,10-11,14-15H2,1-2H3,(H,24,25,27)
InChIKeyRSWBGEQRAWGSAU-UHFFFAOYSA-N
MW398.57 g/mol
LogP5.38
Rot. Bonds8

About 4-(1-cyclohexylpropan-2-yl)-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one

4-(1-cyclohexylpropan-2-yl)-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one (PubChem CID 166606455) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is 4-(1-cyclohexylpropan-2-yl)-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1-cyclohexylpropan-2-yl)-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
PubChem CID166606455
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Name4-(1-cyclohexylpropan-2-yl)-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
SMILESCCc1c(C(C)CC2CCCCC2)nc(SCC(=O)c2ccccc2)[nH]c1=O
InChIInChI=1S/C23H30N2O2S/c1-3-19-21(16(2)14-17-10-6-4-7-11-17)24-23(25-22(19)27)28-15-20(26)18-12-8-5-9-13-18/h5,8-9,12-13,16-17H,3-4,6-7,10-11,14-15H2,1-2H3,(H,24,25,27)
InChIKeyRSWBGEQRAWGSAU-UHFFFAOYSA-N
XLogP5.38
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclohexylpropan-2-yl)-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(1-cyclohexylpropan-2-yl)-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one (CID 166606455) is 4-(1-cyclohexylpropan-2-yl)-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1-cyclohexylpropan-2-yl)-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1-cyclohexylpropan-2-yl)-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one is CCc1c(C(C)CC2CCCCC2)nc(SCC(=O)c2ccccc2)[nH]c1=O.
What is the InChIKey of 4-(1-cyclohexylpropan-2-yl)-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is RSWBGEQRAWGSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-3-19-21(16(2)14-17-10-6-4-7-11-17)24-23(25-22(19)27)28-15-20(26)18-12-8-5-9-13-18/h5,8-9,12-13,16-17H,3-4,6-7,10-11,14-15H2,1-2H3,(H,24,25,27).
What are the key properties of 4-(1-cyclohexylpropan-2-yl)-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one?
4-(1-cyclohexylpropan-2-yl)-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 398.57 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclohexylpropan-2-yl)-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 166606455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).