2-cyclohexylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one

C22H24N2OS — CID 135499680

IUPAC2-cyclohexylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
SMILESCc1c(Cc2cccc3ccccc23)nc(SC2CCCCC2)[nH]c1=O
InChIInChI=1S/C22H24N2OS/c1-15-20(14-17-10-7-9-16-8-5-6-13-19(16)17)23-22(24-21(15)25)26-18-11-3-2-4-12-18/h5-10,13,18H,2-4,11-12,14H2,1H3,(H,23,24,25)
InChIKeyJNUFNJMBIKXIIC-UHFFFAOYSA-N
MW364.51 g/mol
LogP5.25
Rot. Bonds4

About 2-cyclohexylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one

2-cyclohexylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 135499680) has the molecular formula C22H24N2OS and a molecular weight of 364.51 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
PubChem CID135499680
Molecular FormulaC22H24N2OS
Molecular Weight364.51 g/mol
Exact Mass364.16
IUPAC Name2-cyclohexylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
SMILESCc1c(Cc2cccc3ccccc23)nc(SC2CCCCC2)[nH]c1=O
InChIInChI=1S/C22H24N2OS/c1-15-20(14-17-10-7-9-16-8-5-6-13-19(16)17)23-22(24-21(15)25)26-18-11-3-2-4-12-18/h5-10,13,18H,2-4,11-12,14H2,1H3,(H,23,24,25)
InChIKeyJNUFNJMBIKXIIC-UHFFFAOYSA-N
XLogP5.25
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.51
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-naphthylmethyl)-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402797
2-(Butan-2-ylsulfanyl)-6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402742
6-Benzyl-2-(benzylthio)-5-methylpyrimidin-4(3H)-one
CID 135924204
2-(Allylthio)-6-benzyl-5-methylpyrimidin-4(3H)-one
CID 135924221
6-Benzyl-5-methyl-2-(3-methylbenzylthio)pyrimidin-4(3H)-one
CID 135924223
6-Benzyl-5-methyl-2-(3-phenylpropylthio)pyrimidin-4(3H)-one
CID 135924224
6-Benzyl-5-methyl-2-(benzylthio)pyrimidin-4(3H)-one
CID 136086741
6-Benzyl-5-methyl-2-(2-methylbenzylthio)pyrimidin-4(3H)-one
CID 136086743
6-Benzyl-5-methyl-2-(4-tert-butylbenzylthio)pyrimidin-4(3H)-one
CID 136086746
4-benzyl-5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 136086747
6-Benzyl-5-methyl-2-(1-phenylethylthio)pyrimidin-4(3H)-one
CID 136086748
2-(Cyclohexylsulfanyl)-6-[1-(naphthalen-1-yl)ethyl]-3,4-dihydropyrimidin-4-one
CID 135402737

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclohexylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one (CID 135499680) is 2-cyclohexylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclohexylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclohexylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one is Cc1c(Cc2cccc3ccccc23)nc(SC2CCCCC2)[nH]c1=O.
What is the InChIKey of 2-cyclohexylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is JNUFNJMBIKXIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2OS/c1-15-20(14-17-10-7-9-16-8-5-6-13-19(16)17)23-22(24-21(15)25)26-18-11-3-2-4-12-18/h5-10,13,18H,2-4,11-12,14H2,1H3,(H,23,24,25).
What are the key properties of 2-cyclohexylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
2-cyclohexylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 364.51 g/mol, XLogP of 5.25, 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-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135499680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).