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

C21H22N2OS — CID 135402800

IUPAC2-cyclopentylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
SMILESCc1c(Cc2cccc3ccccc23)nc(SC2CCCC2)[nH]c1=O
InChIInChI=1S/C21H22N2OS/c1-14-19(13-16-9-6-8-15-7-2-5-12-18(15)16)22-21(23-20(14)24)25-17-10-3-4-11-17/h2,5-9,12,17H,3-4,10-11,13H2,1H3,(H,22,23,24)
InChIKeyIIALOYSJVJWXRV-UHFFFAOYSA-N
MW350.49 g/mol
LogP4.86
Rot. Bonds4

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

2-cyclopentylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 135402800) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
PubChem CID135402800
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name2-cyclopentylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
SMILESCc1c(Cc2cccc3ccccc23)nc(SC2CCCC2)[nH]c1=O
InChIInChI=1S/C21H22N2OS/c1-14-19(13-16-9-6-8-15-7-2-5-12-18(15)16)22-21(23-20(14)24)25-17-10-3-4-11-17/h2,5-9,12,17H,3-4,10-11,13H2,1H3,(H,22,23,24)
InChIKeyIIALOYSJVJWXRV-UHFFFAOYSA-N
XLogP4.86
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135401050
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
2-(Cyclopentylsulfanyl)-6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402743
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

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopentylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one (CID 135402800) is 2-cyclopentylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopentylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopentylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one is Cc1c(Cc2cccc3ccccc23)nc(SC2CCCC2)[nH]c1=O.
What is the InChIKey of 2-cyclopentylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is IIALOYSJVJWXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-14-19(13-16-9-6-8-15-7-2-5-12-18(15)16)22-21(23-20(14)24)25-17-10-3-4-11-17/h2,5-9,12,17H,3-4,10-11,13H2,1H3,(H,22,23,24).
What are the key properties of 2-cyclopentylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
2-cyclopentylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 350.49 g/mol, XLogP of 4.86, 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-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135402800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).