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

C19H20N2OS — CID 135402797

IUPAC2-butan-2-ylsulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2cccc3ccccc23)cc(=O)[nH]1
InChIInChI=1S/C19H20N2OS/c1-3-13(2)23-19-20-16(12-18(22)21-19)11-15-9-6-8-14-7-4-5-10-17(14)15/h4-10,12-13H,3,11H2,1-2H3,(H,20,21,22)
InChIKeyWICDRDRNBRVPKH-UHFFFAOYSA-N
MW324.45 g/mol
LogP4.40
Rot. Bonds5

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

2-butan-2-ylsulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 135402797) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
PubChem CID135402797
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC Name2-butan-2-ylsulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2cccc3ccccc23)cc(=O)[nH]1
InChIInChI=1S/C19H20N2OS/c1-3-13(2)23-19-20-16(12-18(22)21-19)11-15-9-6-8-14-7-4-5-10-17(14)15/h4-10,12-13H,3,11H2,1-2H3,(H,20,21,22)
InChIKeyWICDRDRNBRVPKH-UHFFFAOYSA-N
XLogP4.40
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.40
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
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
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-butan-2-ylsulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-butan-2-ylsulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one (CID 135402797) is 2-butan-2-ylsulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one is CCC(C)Sc1nc(Cc2cccc3ccccc23)cc(=O)[nH]1.
What is the InChIKey of 2-butan-2-ylsulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is WICDRDRNBRVPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS/c1-3-13(2)23-19-20-16(12-18(22)21-19)11-15-9-6-8-14-7-4-5-10-17(14)15/h4-10,12-13H,3,11H2,1-2H3,(H,20,21,22).
What are the key properties of 2-butan-2-ylsulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
2-butan-2-ylsulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 324.45 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135402797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).