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

C18H22N2OS — CID 135402823

IUPAC2-cyclopentylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one
SMILESCc1cccc(Cc2nc(SC3CCCC3)[nH]c(=O)c2C)c1
InChIInChI=1S/C18H22N2OS/c1-12-6-5-7-14(10-12)11-16-13(2)17(21)20-18(19-16)22-15-8-3-4-9-15/h5-7,10,15H,3-4,8-9,11H2,1-2H3,(H,19,20,21)
InChIKeyMKHFHHLLYNWQHF-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.01
Rot. Bonds4

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

2-cyclopentylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 135402823) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one
PubChem CID135402823
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name2-cyclopentylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one
SMILESCc1cccc(Cc2nc(SC3CCCC3)[nH]c(=O)c2C)c1
InChIInChI=1S/C18H22N2OS/c1-12-6-5-7-14(10-12)11-16-13(2)17(21)20-18(19-16)22-15-8-3-4-9-15/h5-7,10,15H,3-4,8-9,11H2,1-2H3,(H,19,20,21)
InChIKeyMKHFHHLLYNWQHF-UHFFFAOYSA-N
XLogP4.01
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopentylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one (CID 135402823) is 2-cyclopentylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopentylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopentylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one is Cc1cccc(Cc2nc(SC3CCCC3)[nH]c(=O)c2C)c1.
What is the InChIKey of 2-cyclopentylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is MKHFHHLLYNWQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-12-6-5-7-14(10-12)11-16-13(2)17(21)20-18(19-16)22-15-8-3-4-9-15/h5-7,10,15H,3-4,8-9,11H2,1-2H3,(H,19,20,21).
What are the key properties of 2-cyclopentylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one?
2-cyclopentylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 314.45 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135402823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).