2-cyclopentylsulfanyl-4-(1-naphthalen-1-ylethyl)-1H-pyrimidin-6-one

C21H22N2OS — CID 135402736

IUPAC2-cyclopentylsulfanyl-4-(1-naphthalen-1-ylethyl)-1H-pyrimidin-6-one
SMILESCC(c1cc(=O)[nH]c(SC2CCCC2)n1)c1cccc2ccccc12
InChIInChI=1S/C21H22N2OS/c1-14(17-12-6-8-15-7-2-5-11-18(15)17)19-13-20(24)23-21(22-19)25-16-9-3-4-10-16/h2,5-8,11-14,16H,3-4,9-10H2,1H3,(H,22,23,24)
InChIKeyCEMLODIQTPVPCA-UHFFFAOYSA-N
MW350.49 g/mol
LogP5.11
Rot. Bonds4

About 2-cyclopentylsulfanyl-4-(1-naphthalen-1-ylethyl)-1H-pyrimidin-6-one

2-cyclopentylsulfanyl-4-(1-naphthalen-1-ylethyl)-1H-pyrimidin-6-one (PubChem CID 135402736) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-4-(1-naphthalen-1-ylethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-4-(1-naphthalen-1-ylethyl)-1H-pyrimidin-6-one
PubChem CID135402736
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name2-cyclopentylsulfanyl-4-(1-naphthalen-1-ylethyl)-1H-pyrimidin-6-one
SMILESCC(c1cc(=O)[nH]c(SC2CCCC2)n1)c1cccc2ccccc12
InChIInChI=1S/C21H22N2OS/c1-14(17-12-6-8-15-7-2-5-11-18(15)17)19-13-20(24)23-21(22-19)25-16-9-3-4-10-16/h2,5-8,11-14,16H,3-4,9-10H2,1H3,(H,22,23,24)
InChIKeyCEMLODIQTPVPCA-UHFFFAOYSA-N
XLogP5.11
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.49
LogP ≤ 55.11
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
6-Benzyl-2-(cyclohexylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402808
2-(Cyclohexylsulfanyl)-6-[1-(naphthalen-1-yl)ethyl]-3,4-dihydropyrimidin-4-one
CID 135402737
2-cyclopentylsulfanyl-4-(1-phenylpropyl)-1H-pyrimidin-6-one
CID 135402745
2-(Butan-2-ylsulfanyl)-6-[(3-methylphenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402812
2-(Cyclopentylsulfanyl)-5-methyl-6-[(3-methylphenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402823
6-Benzyl-2-(benzylthio)-5-methylpyrimidin-4(3H)-one
CID 135924204
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
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-4-(1-naphthalen-1-ylethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopentylsulfanyl-4-(1-naphthalen-1-ylethyl)-1H-pyrimidin-6-one (CID 135402736) is 2-cyclopentylsulfanyl-4-(1-naphthalen-1-ylethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopentylsulfanyl-4-(1-naphthalen-1-ylethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopentylsulfanyl-4-(1-naphthalen-1-ylethyl)-1H-pyrimidin-6-one is CC(c1cc(=O)[nH]c(SC2CCCC2)n1)c1cccc2ccccc12.
What is the InChIKey of 2-cyclopentylsulfanyl-4-(1-naphthalen-1-ylethyl)-1H-pyrimidin-6-one?
The InChIKey is CEMLODIQTPVPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-14(17-12-6-8-15-7-2-5-11-18(15)17)19-13-20(24)23-21(22-19)25-16-9-3-4-10-16/h2,5-8,11-14,16H,3-4,9-10H2,1H3,(H,22,23,24).
What are the key properties of 2-cyclopentylsulfanyl-4-(1-naphthalen-1-ylethyl)-1H-pyrimidin-6-one?
2-cyclopentylsulfanyl-4-(1-naphthalen-1-ylethyl)-1H-pyrimidin-6-one has a molecular weight of 350.49 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfanyl-4-(1-naphthalen-1-ylethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135402736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).