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

C19H18N2OS — CID 135433286

IUPAC4-methyl-5-(naphthalen-1-ylmethyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
SMILESC=CCSc1nc(C)c(Cc2cccc3ccccc23)c(=O)[nH]1
InChIInChI=1S/C19H18N2OS/c1-3-11-23-19-20-13(2)17(18(22)21-19)12-15-9-6-8-14-7-4-5-10-16(14)15/h3-10H,1,11-12H2,2H3,(H,20,21,22)
InChIKeyJCRNQSURXWDXBX-UHFFFAOYSA-N
MW322.43 g/mol
LogP4.10
Rot. Bonds5

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

4-methyl-5-(naphthalen-1-ylmethyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135433286) has the molecular formula C19H18N2OS and a molecular weight of 322.43 g/mol. Its IUPAC name is 4-methyl-5-(naphthalen-1-ylmethyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-5-(naphthalen-1-ylmethyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
PubChem CID135433286
Molecular FormulaC19H18N2OS
Molecular Weight322.43 g/mol
Exact Mass322.11
IUPAC Name4-methyl-5-(naphthalen-1-ylmethyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
SMILESC=CCSc1nc(C)c(Cc2cccc3ccccc23)c(=O)[nH]1
InChIInChI=1S/C19H18N2OS/c1-3-11-23-19-20-13(2)17(18(22)21-19)12-15-9-6-8-14-7-4-5-10-16(14)15/h3-10H,1,11-12H2,2H3,(H,20,21,22)
InChIKeyJCRNQSURXWDXBX-UHFFFAOYSA-N
XLogP4.10
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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
6-Benzyl-2-(cyclohexylsulfanyl)-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402818
2-(Cyclopentylsulfanyl)-5-methyl-6-[(3-methylphenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402823

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(naphthalen-1-ylmethyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-5-(naphthalen-1-ylmethyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one (CID 135433286) is 4-methyl-5-(naphthalen-1-ylmethyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-5-(naphthalen-1-ylmethyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-5-(naphthalen-1-ylmethyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one is C=CCSc1nc(C)c(Cc2cccc3ccccc23)c(=O)[nH]1.
What is the InChIKey of 4-methyl-5-(naphthalen-1-ylmethyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is JCRNQSURXWDXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2OS/c1-3-11-23-19-20-13(2)17(18(22)21-19)12-15-9-6-8-14-7-4-5-10-16(14)15/h3-10H,1,11-12H2,2H3,(H,20,21,22).
What are the key properties of 4-methyl-5-(naphthalen-1-ylmethyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
4-methyl-5-(naphthalen-1-ylmethyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 322.43 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(naphthalen-1-ylmethyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135433286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).