4-(1-cyclohexylethyl)-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one

C17H28N2OS — CID 135937858

IUPAC4-(1-cyclohexylethyl)-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1c(C(C)C2CCCCC2)nc(SCC(C)C)[nH]c1=O
InChIInChI=1S/C17H28N2OS/c1-11(2)10-21-17-18-15(13(4)16(20)19-17)12(3)14-8-6-5-7-9-14/h11-12,14H,5-10H2,1-4H3,(H,18,19,20)
InChIKeyKZTFDDNDMAQAQK-UHFFFAOYSA-N
MW308.49 g/mol
LogP4.51
Rot. Bonds5

About 4-(1-cyclohexylethyl)-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one

4-(1-cyclohexylethyl)-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135937858) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is 4-(1-cyclohexylethyl)-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1-cyclohexylethyl)-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135937858
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name4-(1-cyclohexylethyl)-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1c(C(C)C2CCCCC2)nc(SCC(C)C)[nH]c1=O
InChIInChI=1S/C17H28N2OS/c1-11(2)10-21-17-18-15(13(4)16(20)19-17)12(3)14-8-6-5-7-9-14/h11-12,14H,5-10H2,1-4H3,(H,18,19,20)
InChIKeyKZTFDDNDMAQAQK-UHFFFAOYSA-N
XLogP4.51
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclohexylethyl)-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(1-cyclohexylethyl)-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one (CID 135937858) is 4-(1-cyclohexylethyl)-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1-cyclohexylethyl)-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1-cyclohexylethyl)-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one is Cc1c(C(C)C2CCCCC2)nc(SCC(C)C)[nH]c1=O.
What is the InChIKey of 4-(1-cyclohexylethyl)-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is KZTFDDNDMAQAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-11(2)10-21-17-18-15(13(4)16(20)19-17)12(3)14-8-6-5-7-9-14/h11-12,14H,5-10H2,1-4H3,(H,18,19,20).
What are the key properties of 4-(1-cyclohexylethyl)-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
4-(1-cyclohexylethyl)-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 308.49 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclohexylethyl)-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135937858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).