2-cyclohexylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one

C19H24N2OS — CID 135402804

IUPAC2-cyclohexylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one
SMILESCc1cccc(Cc2nc(SC3CCCCC3)[nH]c(=O)c2C)c1
InChIInChI=1S/C19H24N2OS/c1-13-7-6-8-15(11-13)12-17-14(2)18(22)21-19(20-17)23-16-9-4-3-5-10-16/h6-8,11,16H,3-5,9-10,12H2,1-2H3,(H,20,21,22)
InChIKeyFAIQNYLRNIRKSX-UHFFFAOYSA-N
MW328.48 g/mol
LogP4.40
Rot. Bonds4

About 2-cyclohexylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one

2-cyclohexylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 135402804) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one
PubChem CID135402804
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC Name2-cyclohexylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one
SMILESCc1cccc(Cc2nc(SC3CCCCC3)[nH]c(=O)c2C)c1
InChIInChI=1S/C19H24N2OS/c1-13-7-6-8-15(11-13)12-17-14(2)18(22)21-19(20-17)23-16-9-4-3-5-10-16/h6-8,11,16H,3-5,9-10,12H2,1-2H3,(H,20,21,22)
InChIKeyFAIQNYLRNIRKSX-UHFFFAOYSA-N
XLogP4.40
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclohexylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one (CID 135402804) is 2-cyclohexylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclohexylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclohexylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one is Cc1cccc(Cc2nc(SC3CCCCC3)[nH]c(=O)c2C)c1.
What is the InChIKey of 2-cyclohexylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is FAIQNYLRNIRKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-13-7-6-8-15(11-13)12-17-14(2)18(22)21-19(20-17)23-16-9-4-3-5-10-16/h6-8,11,16H,3-5,9-10,12H2,1-2H3,(H,20,21,22).
What are the key properties of 2-cyclohexylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one?
2-cyclohexylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 328.48 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135402804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).