4-(methoxymethyl)-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one

C15H18N2O2S — CID 136684378

IUPAC4-(methoxymethyl)-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one
SMILESCOCc1cc(=O)[nH]c(SCCCc2ccccc2)n1
InChIInChI=1S/C15H18N2O2S/c1-19-11-13-10-14(18)17-15(16-13)20-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9,11H2,1H3,(H,16,17,18)
InChIKeyIDOUILLQIYVNKO-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.64
Rot. Bonds7

About 4-(methoxymethyl)-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one

4-(methoxymethyl)-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 136684378) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 4-(methoxymethyl)-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(methoxymethyl)-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one
PubChem CID136684378
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name4-(methoxymethyl)-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one
SMILESCOCc1cc(=O)[nH]c(SCCCc2ccccc2)n1
InChIInChI=1S/C15H18N2O2S/c1-19-11-13-10-14(18)17-15(16-13)20-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9,11H2,1H3,(H,16,17,18)
InChIKeyIDOUILLQIYVNKO-UHFFFAOYSA-N
XLogP2.64
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzylsulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136684265
2-(2-phenylethylsulfanyl)-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one
CID 136687174
4-benzyl-2-(4-hydroxybutylsulfanyl)-1H-pyrimidin-6-one
CID 135471539
4-(methoxymethyl)-2-(naphthalen-1-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 136684286
2-[3-(4-methylphenoxy)propylsulfanyl]-4-(phenoxymethyl)-1H-pyrimidin-6-one
CID 136687452
2-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136684367
N-(2-acetylphenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136684396
methyl 2-[6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135734653
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one
CID 136687252
2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135893852
N-(1,3-benzothiazol-2-yl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136684404
2-[(3-methoxyphenyl)methylsulfanyl]-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136687143

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(methoxymethyl)-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one (CID 136684378) is 4-(methoxymethyl)-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(methoxymethyl)-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(methoxymethyl)-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one is COCc1cc(=O)[nH]c(SCCCc2ccccc2)n1.
What is the InChIKey of 4-(methoxymethyl)-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is IDOUILLQIYVNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-19-11-13-10-14(18)17-15(16-13)20-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9,11H2,1H3,(H,16,17,18).
What are the key properties of 4-(methoxymethyl)-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one?
4-(methoxymethyl)-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 290.39 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136684378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).