5-ethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one

C26H24N2O2S — CID 135446855

IUPAC5-ethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
SMILESCCc1c(Cc2cccc3ccccc23)nc(SCC(=O)c2ccc(C)cc2)[nH]c1=O
InChIInChI=1S/C26H24N2O2S/c1-3-21-23(15-20-9-6-8-18-7-4-5-10-22(18)20)27-26(28-25(21)30)31-16-24(29)19-13-11-17(2)12-14-19/h4-14H,3,15-16H2,1-2H3,(H,27,28,30)
InChIKeyDIYGRRIDXGQXBP-UHFFFAOYSA-N
MW428.56 g/mol
LogP5.36
Rot. Bonds7

About 5-ethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one

5-ethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 135446855) has the molecular formula C26H24N2O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 5-ethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-ethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
PubChem CID135446855
Molecular FormulaC26H24N2O2S
Molecular Weight428.56 g/mol
Exact Mass428.16
IUPAC Name5-ethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
SMILESCCc1c(Cc2cccc3ccccc23)nc(SCC(=O)c2ccc(C)cc2)[nH]c1=O
InChIInChI=1S/C26H24N2O2S/c1-3-21-23(15-20-9-6-8-18-7-4-5-10-22(18)20)27-26(28-25(21)30)31-16-24(29)19-13-11-17(2)12-14-19/h4-14H,3,15-16H2,1-2H3,(H,27,28,30)
InChIKeyDIYGRRIDXGQXBP-UHFFFAOYSA-N
XLogP5.36
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyclohexylmethyl)-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135955978
4-benzyl-5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 136086747
2-(Cyclohexylsulfanyl)-6-[1-(naphthalen-1-yl)ethyl]-3,4-dihydropyrimidin-4-one
CID 135402737
6-Methyl-2-((2-(naphthalen-1-yl)-2-oxoethyl)thio)pyrimidin-4(3H)-one
CID 135412420
4-(cyclohexylmethyl)-5-isopropyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135955953
2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-4-one
CID 135406278
4-benzyl-5-isopropyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135869732
6-Benzyl-5-ethyl-2-[(phenylcarbonylmethyl)thio]pyrimidin-4(3H)-one
CID 135869733
2-(allylthio)-6-methyl-5-(1-naphthylmethyl)-4(3H)-pyrimidinone
CID 135433286
thio-DABO 11a
CID 135402801
2-(Cyclohexylsulfanyl)-6-[1-(naphthalen-1-yl)propyl]-3,4-dihydropyrimidin-4-one
CID 135402748
5-methyl-4-(1-naphthylmethyl)-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402799

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-ethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one (CID 135446855) is 5-ethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-ethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-ethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one is CCc1c(Cc2cccc3ccccc23)nc(SCC(=O)c2ccc(C)cc2)[nH]c1=O.
What is the InChIKey of 5-ethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is DIYGRRIDXGQXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2S/c1-3-21-23(15-20-9-6-8-18-7-4-5-10-22(18)20)27-26(28-25(21)30)31-16-24(29)19-13-11-17(2)12-14-19/h4-14H,3,15-16H2,1-2H3,(H,27,28,30).
What are the key properties of 5-ethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
5-ethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 428.56 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135446855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).