4-benzyl-2-(phenylmethoxymethylsulfanyl)-1H-pyrimidin-6-one

C19H18N2O2S — CID 135434802

IUPAC4-benzyl-2-(phenylmethoxymethylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1cc(Cc2ccccc2)nc(SCOCc2ccccc2)[nH]1
InChIInChI=1S/C19H18N2O2S/c22-18-12-17(11-15-7-3-1-4-8-15)20-19(21-18)24-14-23-13-16-9-5-2-6-10-16/h1-10,12H,11,13-14H2,(H,20,21,22)
InChIKeyWHSNMOUDXBLORG-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.63
Rot. Bonds7

About 4-benzyl-2-(phenylmethoxymethylsulfanyl)-1H-pyrimidin-6-one

4-benzyl-2-(phenylmethoxymethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135434802) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 4-benzyl-2-(phenylmethoxymethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzyl-2-(phenylmethoxymethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135434802
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name4-benzyl-2-(phenylmethoxymethylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1cc(Cc2ccccc2)nc(SCOCc2ccccc2)[nH]1
InChIInChI=1S/C19H18N2O2S/c22-18-12-17(11-15-7-3-1-4-8-15)20-19(21-18)24-14-23-13-16-9-5-2-6-10-16/h1-10,12H,11,13-14H2,(H,20,21,22)
InChIKeyWHSNMOUDXBLORG-UHFFFAOYSA-N
XLogP3.63
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(phenylmethoxymethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-benzyl-2-(phenylmethoxymethylsulfanyl)-1H-pyrimidin-6-one (CID 135434802) is 4-benzyl-2-(phenylmethoxymethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzyl-2-(phenylmethoxymethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzyl-2-(phenylmethoxymethylsulfanyl)-1H-pyrimidin-6-one is O=c1cc(Cc2ccccc2)nc(SCOCc2ccccc2)[nH]1.
What is the InChIKey of 4-benzyl-2-(phenylmethoxymethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is WHSNMOUDXBLORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c22-18-12-17(11-15-7-3-1-4-8-15)20-19(21-18)24-14-23-13-16-9-5-2-6-10-16/h1-10,12H,11,13-14H2,(H,20,21,22).
What are the key properties of 4-benzyl-2-(phenylmethoxymethylsulfanyl)-1H-pyrimidin-6-one?
4-benzyl-2-(phenylmethoxymethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 338.43 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(phenylmethoxymethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135434802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).