4-benzyl-5-methyl-2-(phenylmethoxymethylsulfanyl)-1H-pyrimidin-6-one

C20H20N2O2S — CID 135924220

IUPAC4-benzyl-5-methyl-2-(phenylmethoxymethylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1c(Cc2ccccc2)nc(SCOCc2ccccc2)[nH]c1=O
InChIInChI=1S/C20H20N2O2S/c1-15-18(12-16-8-4-2-5-9-16)21-20(22-19(15)23)25-14-24-13-17-10-6-3-7-11-17/h2-11H,12-14H2,1H3,(H,21,22,23)
InChIKeyALYJTYVFKRHVRO-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.94
Rot. Bonds7

About 4-benzyl-5-methyl-2-(phenylmethoxymethylsulfanyl)-1H-pyrimidin-6-one

4-benzyl-5-methyl-2-(phenylmethoxymethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135924220) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 4-benzyl-5-methyl-2-(phenylmethoxymethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzyl-5-methyl-2-(phenylmethoxymethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135924220
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name4-benzyl-5-methyl-2-(phenylmethoxymethylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1c(Cc2ccccc2)nc(SCOCc2ccccc2)[nH]c1=O
InChIInChI=1S/C20H20N2O2S/c1-15-18(12-16-8-4-2-5-9-16)21-20(22-19(15)23)25-14-24-13-17-10-6-3-7-11-17/h2-11H,12-14H2,1H3,(H,21,22,23)
InChIKeyALYJTYVFKRHVRO-UHFFFAOYSA-N
XLogP3.94
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.94
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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Related Compounds

4-benzyl-2-(ethoxymethylsulfanyl)-5-methyl-1H-pyrimidin-6-one
CID 136086749
benzyl 2-[(4-oxo-6-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135449278
4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 155521490
2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one
CID 155535478
2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one
CID 155556770
5-[2-(benzyloxy)ethyl]-6-methyl-2-(methylsulfanyl)-4(3H)-pyrimidinone
CID 135492798
5-{2-[(4-fluorobenzyl)oxy]ethyl}-6-methyl-2-(methylsulfanyl)-4(3H)-pyrimidinone
CID 135439625
2-(benzyloxymethylsulfanyl)-4-[(3,5-difluorophenyl)methyl]-1H-pyrimidin-6-one
CID 136310618
2-(benzyloxymethylsulfanyl)-4-[(3,5-difluorophenyl)methyl]-5-iodo-1H-pyrimidin-6-one
CID 136310626
4-benzyl-2-(benzyloxymethylsulfanyl)-1H-pyrimidin-6-one
CID 135434802
2-(benzyloxymethylsulfanyl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 136034037
4-benzyl-2-(benzyloxymethylsulfanyl)-5-iodo-1H-pyrimidin-6-one
CID 136310593

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-methyl-2-(phenylmethoxymethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-benzyl-5-methyl-2-(phenylmethoxymethylsulfanyl)-1H-pyrimidin-6-one (CID 135924220) is 4-benzyl-5-methyl-2-(phenylmethoxymethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzyl-5-methyl-2-(phenylmethoxymethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzyl-5-methyl-2-(phenylmethoxymethylsulfanyl)-1H-pyrimidin-6-one is Cc1c(Cc2ccccc2)nc(SCOCc2ccccc2)[nH]c1=O.
What is the InChIKey of 4-benzyl-5-methyl-2-(phenylmethoxymethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is ALYJTYVFKRHVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-15-18(12-16-8-4-2-5-9-16)21-20(22-19(15)23)25-14-24-13-17-10-6-3-7-11-17/h2-11H,12-14H2,1H3,(H,21,22,23).
What are the key properties of 4-benzyl-5-methyl-2-(phenylmethoxymethylsulfanyl)-1H-pyrimidin-6-one?
4-benzyl-5-methyl-2-(phenylmethoxymethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 352.46 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-methyl-2-(phenylmethoxymethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135924220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).