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

C22H24N2OS — CID 135471575

IUPAC2-cyclopentylsulfanyl-4-(1-naphthalen-1-ylpropyl)-1H-pyrimidin-6-one
SMILESCCC(c1cc(=O)[nH]c(SC2CCCC2)n1)c1cccc2ccccc12
InChIInChI=1S/C22H24N2OS/c1-2-17(19-13-7-9-15-8-3-6-12-18(15)19)20-14-21(25)24-22(23-20)26-16-10-4-5-11-16/h3,6-9,12-14,16-17H,2,4-5,10-11H2,1H3,(H,23,24,25)
InChIKeyNLEQDBIPFBBVRO-UHFFFAOYSA-N
MW364.51 g/mol
LogP5.50
Rot. Bonds5

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

2-cyclopentylsulfanyl-4-(1-naphthalen-1-ylpropyl)-1H-pyrimidin-6-one (PubChem CID 135471575) has the molecular formula C22H24N2OS and a molecular weight of 364.51 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-4-(1-naphthalen-1-ylpropyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-4-(1-naphthalen-1-ylpropyl)-1H-pyrimidin-6-one
PubChem CID135471575
Molecular FormulaC22H24N2OS
Molecular Weight364.51 g/mol
Exact Mass364.16
IUPAC Name2-cyclopentylsulfanyl-4-(1-naphthalen-1-ylpropyl)-1H-pyrimidin-6-one
SMILESCCC(c1cc(=O)[nH]c(SC2CCCC2)n1)c1cccc2ccccc12
InChIInChI=1S/C22H24N2OS/c1-2-17(19-13-7-9-15-8-3-6-12-18(15)19)20-14-21(25)24-22(23-20)26-16-10-4-5-11-16/h3,6-9,12-14,16-17H,2,4-5,10-11H2,1H3,(H,23,24,25)
InChIKeyNLEQDBIPFBBVRO-UHFFFAOYSA-N
XLogP5.50
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.51
LogP ≤ 55.50
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfanyl-4-(1-naphthalen-1-ylpropyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopentylsulfanyl-4-(1-naphthalen-1-ylpropyl)-1H-pyrimidin-6-one (CID 135471575) is 2-cyclopentylsulfanyl-4-(1-naphthalen-1-ylpropyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopentylsulfanyl-4-(1-naphthalen-1-ylpropyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopentylsulfanyl-4-(1-naphthalen-1-ylpropyl)-1H-pyrimidin-6-one is CCC(c1cc(=O)[nH]c(SC2CCCC2)n1)c1cccc2ccccc12.
What is the InChIKey of 2-cyclopentylsulfanyl-4-(1-naphthalen-1-ylpropyl)-1H-pyrimidin-6-one?
The InChIKey is NLEQDBIPFBBVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2OS/c1-2-17(19-13-7-9-15-8-3-6-12-18(15)19)20-14-21(25)24-22(23-20)26-16-10-4-5-11-16/h3,6-9,12-14,16-17H,2,4-5,10-11H2,1H3,(H,23,24,25).
What are the key properties of 2-cyclopentylsulfanyl-4-(1-naphthalen-1-ylpropyl)-1H-pyrimidin-6-one?
2-cyclopentylsulfanyl-4-(1-naphthalen-1-ylpropyl)-1H-pyrimidin-6-one has a molecular weight of 364.51 g/mol, XLogP of 5.50, 5 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-ylpropyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135471575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).