5-methyl-4-(naphthalen-1-ylmethyl)-2-(2-oxopropylsulfanyl)-1H-pyrimidin-6-one

C19H18N2O2S — CID 135446850

IUPAC5-methyl-4-(naphthalen-1-ylmethyl)-2-(2-oxopropylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(=O)CSc1nc(Cc2cccc3ccccc23)c(C)c(=O)[nH]1
InChIInChI=1S/C19H18N2O2S/c1-12(22)11-24-19-20-17(13(2)18(23)21-19)10-15-8-5-7-14-6-3-4-9-16(14)15/h3-9H,10-11H2,1-2H3,(H,20,21,23)
InChIKeyBFQCFZRCYZRCMI-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.50
Rot. Bonds5

About 5-methyl-4-(naphthalen-1-ylmethyl)-2-(2-oxopropylsulfanyl)-1H-pyrimidin-6-one

5-methyl-4-(naphthalen-1-ylmethyl)-2-(2-oxopropylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135446850) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 5-methyl-4-(naphthalen-1-ylmethyl)-2-(2-oxopropylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methyl-4-(naphthalen-1-ylmethyl)-2-(2-oxopropylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135446850
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name5-methyl-4-(naphthalen-1-ylmethyl)-2-(2-oxopropylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(=O)CSc1nc(Cc2cccc3ccccc23)c(C)c(=O)[nH]1
InChIInChI=1S/C19H18N2O2S/c1-12(22)11-24-19-20-17(13(2)18(23)21-19)10-15-8-5-7-14-6-3-4-9-16(14)15/h3-9H,10-11H2,1-2H3,(H,20,21,23)
InChIKeyBFQCFZRCYZRCMI-UHFFFAOYSA-N
XLogP3.50
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-naphthylmethyl)-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402797
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
2-(Cyclohexylsulfanyl)-6-[1-(naphthalen-1-yl)ethyl]-3,4-dihydropyrimidin-4-one
CID 135402737
2-(Butan-2-ylsulfanyl)-6-[(3-methylphenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402812
6-Benzyl-2-(cyclohexylsulfanyl)-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402818

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(naphthalen-1-ylmethyl)-2-(2-oxopropylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-methyl-4-(naphthalen-1-ylmethyl)-2-(2-oxopropylsulfanyl)-1H-pyrimidin-6-one (CID 135446850) is 5-methyl-4-(naphthalen-1-ylmethyl)-2-(2-oxopropylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methyl-4-(naphthalen-1-ylmethyl)-2-(2-oxopropylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-methyl-4-(naphthalen-1-ylmethyl)-2-(2-oxopropylsulfanyl)-1H-pyrimidin-6-one is CC(=O)CSc1nc(Cc2cccc3ccccc23)c(C)c(=O)[nH]1.
What is the InChIKey of 5-methyl-4-(naphthalen-1-ylmethyl)-2-(2-oxopropylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is BFQCFZRCYZRCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-12(22)11-24-19-20-17(13(2)18(23)21-19)10-15-8-5-7-14-6-3-4-9-16(14)15/h3-9H,10-11H2,1-2H3,(H,20,21,23).
What are the key properties of 5-methyl-4-(naphthalen-1-ylmethyl)-2-(2-oxopropylsulfanyl)-1H-pyrimidin-6-one?
5-methyl-4-(naphthalen-1-ylmethyl)-2-(2-oxopropylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 338.43 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(naphthalen-1-ylmethyl)-2-(2-oxopropylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135446850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).