4-(naphthalen-1-ylmethyl)-2-pentan-3-ylsulfanyl-1H-pyrimidin-6-one

C20H22N2OS — CID 135499679

IUPAC4-(naphthalen-1-ylmethyl)-2-pentan-3-ylsulfanyl-1H-pyrimidin-6-one
SMILESCCC(CC)Sc1nc(Cc2cccc3ccccc23)cc(=O)[nH]1
InChIInChI=1S/C20H22N2OS/c1-3-17(4-2)24-20-21-16(13-19(23)22-20)12-15-10-7-9-14-8-5-6-11-18(14)15/h5-11,13,17H,3-4,12H2,1-2H3,(H,21,22,23)
InChIKeyJFQYGCFPKGIETG-UHFFFAOYSA-N
MW338.48 g/mol
LogP4.79
Rot. Bonds6

About 4-(naphthalen-1-ylmethyl)-2-pentan-3-ylsulfanyl-1H-pyrimidin-6-one

4-(naphthalen-1-ylmethyl)-2-pentan-3-ylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135499679) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 4-(naphthalen-1-ylmethyl)-2-pentan-3-ylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(naphthalen-1-ylmethyl)-2-pentan-3-ylsulfanyl-1H-pyrimidin-6-one
PubChem CID135499679
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name4-(naphthalen-1-ylmethyl)-2-pentan-3-ylsulfanyl-1H-pyrimidin-6-one
SMILESCCC(CC)Sc1nc(Cc2cccc3ccccc23)cc(=O)[nH]1
InChIInChI=1S/C20H22N2OS/c1-3-17(4-2)24-20-21-16(13-19(23)22-20)12-15-10-7-9-14-8-5-6-11-18(14)15/h5-11,13,17H,3-4,12H2,1-2H3,(H,21,22,23)
InChIKeyJFQYGCFPKGIETG-UHFFFAOYSA-N
XLogP4.79
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Cyclohexylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402780
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
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
ST50189370
CID 135412240

Frequently Asked Questions

What is the IUPAC name of 4-(naphthalen-1-ylmethyl)-2-pentan-3-ylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(naphthalen-1-ylmethyl)-2-pentan-3-ylsulfanyl-1H-pyrimidin-6-one (CID 135499679) is 4-(naphthalen-1-ylmethyl)-2-pentan-3-ylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(naphthalen-1-ylmethyl)-2-pentan-3-ylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(naphthalen-1-ylmethyl)-2-pentan-3-ylsulfanyl-1H-pyrimidin-6-one is CCC(CC)Sc1nc(Cc2cccc3ccccc23)cc(=O)[nH]1.
What is the InChIKey of 4-(naphthalen-1-ylmethyl)-2-pentan-3-ylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is JFQYGCFPKGIETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-3-17(4-2)24-20-21-16(13-19(23)22-20)12-15-10-7-9-14-8-5-6-11-18(14)15/h5-11,13,17H,3-4,12H2,1-2H3,(H,21,22,23).
What are the key properties of 4-(naphthalen-1-ylmethyl)-2-pentan-3-ylsulfanyl-1H-pyrimidin-6-one?
4-(naphthalen-1-ylmethyl)-2-pentan-3-ylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 338.48 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(naphthalen-1-ylmethyl)-2-pentan-3-ylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135499679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).