2-butan-2-ylsulfanyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one

C16H20N2OS — CID 135402812

IUPAC2-butan-2-ylsulfanyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2cccc(C)c2)cc(=O)[nH]1
InChIInChI=1S/C16H20N2OS/c1-4-12(3)20-16-17-14(10-15(19)18-16)9-13-7-5-6-11(2)8-13/h5-8,10,12H,4,9H2,1-3H3,(H,17,18,19)
InChIKeyOIKHAQDPOAMHAG-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.56
Rot. Bonds5

About 2-butan-2-ylsulfanyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one

2-butan-2-ylsulfanyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 135402812) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one
PubChem CID135402812
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name2-butan-2-ylsulfanyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2cccc(C)c2)cc(=O)[nH]1
InChIInChI=1S/C16H20N2OS/c1-4-12(3)20-16-17-14(10-15(19)18-16)9-13-7-5-6-11(2)8-13/h5-8,10,12H,4,9H2,1-3H3,(H,17,18,19)
InChIKeyOIKHAQDPOAMHAG-UHFFFAOYSA-N
XLogP3.56
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.56
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
2-(Butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402750
2-(Cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402751
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
4-hydroxy-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one
CID 127045103
4-hydroxy-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one
CID 127045635
6-[1-(2,6-Difluorophenyl)ethyl]-5-methyl-2-(propan-2-ylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402741
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
5-isopropyl-2-((methylthiomethyl)thio)-6-(benzyl)pyrimidin-4(1H)-one
CID 135484529

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-butan-2-ylsulfanyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one (CID 135402812) is 2-butan-2-ylsulfanyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one is CCC(C)Sc1nc(Cc2cccc(C)c2)cc(=O)[nH]1.
What is the InChIKey of 2-butan-2-ylsulfanyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is OIKHAQDPOAMHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-4-12(3)20-16-17-14(10-15(19)18-16)9-13-7-5-6-11(2)8-13/h5-8,10,12H,4,9H2,1-3H3,(H,17,18,19).
What are the key properties of 2-butan-2-ylsulfanyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one?
2-butan-2-ylsulfanyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 288.42 g/mol, XLogP of 3.56, 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-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135402812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).