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

C22H28N2O2S — CID 166606463

IUPAC4-(1-cyclohexylpropan-2-yl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
SMILESCc1c(C(C)CC2CCCCC2)nc(SCC(=O)c2ccccc2)[nH]c1=O
InChIInChI=1S/C22H28N2O2S/c1-15(13-17-9-5-3-6-10-17)20-16(2)21(26)24-22(23-20)27-14-19(25)18-11-7-4-8-12-18/h4,7-8,11-12,15,17H,3,5-6,9-10,13-14H2,1-2H3,(H,23,24,26)
InChIKeyDMHRQWJGLWWTQB-UHFFFAOYSA-N
MW384.55 g/mol
LogP5.13
Rot. Bonds7

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

4-(1-cyclohexylpropan-2-yl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one (PubChem CID 166606463) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is 4-(1-cyclohexylpropan-2-yl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1-cyclohexylpropan-2-yl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
PubChem CID166606463
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name4-(1-cyclohexylpropan-2-yl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
SMILESCc1c(C(C)CC2CCCCC2)nc(SCC(=O)c2ccccc2)[nH]c1=O
InChIInChI=1S/C22H28N2O2S/c1-15(13-17-9-5-3-6-10-17)20-16(2)21(26)24-22(23-20)27-14-19(25)18-11-7-4-8-12-18/h4,7-8,11-12,15,17H,3,5-6,9-10,13-14H2,1-2H3,(H,23,24,26)
InChIKeyDMHRQWJGLWWTQB-UHFFFAOYSA-N
XLogP5.13
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.55
LogP ≤ 55.13
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-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(1-cyclohexylpropan-2-yl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one (CID 166606463) is 4-(1-cyclohexylpropan-2-yl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1-cyclohexylpropan-2-yl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1-cyclohexylpropan-2-yl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one is Cc1c(C(C)CC2CCCCC2)nc(SCC(=O)c2ccccc2)[nH]c1=O.
What is the InChIKey of 4-(1-cyclohexylpropan-2-yl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is DMHRQWJGLWWTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-15(13-17-9-5-3-6-10-17)20-16(2)21(26)24-22(23-20)27-14-19(25)18-11-7-4-8-12-18/h4,7-8,11-12,15,17H,3,5-6,9-10,13-14H2,1-2H3,(H,23,24,26).
What are the key properties of 4-(1-cyclohexylpropan-2-yl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one?
4-(1-cyclohexylpropan-2-yl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 384.55 g/mol, XLogP of 5.13, 7 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-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 166606463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).