4-benzyl-2-(2,2-diethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one

C20H28N2O3S — CID 135483794

IUPAC4-benzyl-2-(2,2-diethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCCOC(CSc1nc(Cc2ccccc2)c(C(C)C)c(=O)[nH]1)OCC
InChIInChI=1S/C20H28N2O3S/c1-5-24-17(25-6-2)13-26-20-21-16(12-15-10-8-7-9-11-15)18(14(3)4)19(23)22-20/h7-11,14,17H,5-6,12-13H2,1-4H3,(H,21,22,23)
InChIKeyMOQRSTOQRYZJAY-UHFFFAOYSA-N
MW376.52 g/mol
LogP3.98
Rot. Bonds10

About 4-benzyl-2-(2,2-diethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one

4-benzyl-2-(2,2-diethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 135483794) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is 4-benzyl-2-(2,2-diethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzyl-2-(2,2-diethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID135483794
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name4-benzyl-2-(2,2-diethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCCOC(CSc1nc(Cc2ccccc2)c(C(C)C)c(=O)[nH]1)OCC
InChIInChI=1S/C20H28N2O3S/c1-5-24-17(25-6-2)13-26-20-21-16(12-15-10-8-7-9-11-15)18(14(3)4)19(23)22-20/h7-11,14,17H,5-6,12-13H2,1-4H3,(H,21,22,23)
InChIKeyMOQRSTOQRYZJAY-UHFFFAOYSA-N
XLogP3.98
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-2-(2,2-dimethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
CID 135461833
4-benzyl-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135402793
1-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-3-propan-2-yloxypropan-2-ol
CID 110879353
4-[(3,4-dimethoxyphenyl)methyl]-2-[(4-iodophenyl)methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one
CID 141462116
6-benzyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one
CID 135656487
4-benzyl-2-butan-2-ylsulfanyl-5-propyl-1H-pyrimidin-6-one
CID 135511185
2-(2,2-dimethoxyethylsulfanyl)-4-[(3,5-dimethylphenyl)methyl]-5-ethyl-1H-pyrimidin-6-one
CID 135493515
4-[(2,6-difluorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
CID 135949010
ethyl 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 136687859
4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
CID 135948998
6-benzyl-3-[[(1S)-1-phenylethyl]amino]-4H-1,2,4-triazin-5-one
CID 135774769
5-benzyl-4-hydroxy-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 801753

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(2,2-diethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-benzyl-2-(2,2-diethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one (CID 135483794) is 4-benzyl-2-(2,2-diethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzyl-2-(2,2-diethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzyl-2-(2,2-diethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one is CCOC(CSc1nc(Cc2ccccc2)c(C(C)C)c(=O)[nH]1)OCC.
What is the InChIKey of 4-benzyl-2-(2,2-diethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is MOQRSTOQRYZJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-5-24-17(25-6-2)13-26-20-21-16(12-15-10-8-7-9-11-15)18(14(3)4)19(23)22-20/h7-11,14,17H,5-6,12-13H2,1-4H3,(H,21,22,23).
What are the key properties of 4-benzyl-2-(2,2-diethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one?
4-benzyl-2-(2,2-diethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 376.52 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(2,2-diethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135483794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).