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

C18H24N2O3S — CID 135461833

IUPAC4-benzyl-2-(2,2-dimethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCOC(CSc1nc(Cc2ccccc2)c(C(C)C)c(=O)[nH]1)OC
InChIInChI=1S/C18H24N2O3S/c1-12(2)16-14(10-13-8-6-5-7-9-13)19-18(20-17(16)21)24-11-15(22-3)23-4/h5-9,12,15H,10-11H2,1-4H3,(H,19,20,21)
InChIKeySFXBPNCOPYPCGZ-UHFFFAOYSA-N
MW348.47 g/mol
LogP3.20
Rot. Bonds8

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

4-benzyl-2-(2,2-dimethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 135461833) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is 4-benzyl-2-(2,2-dimethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzyl-2-(2,2-dimethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID135461833
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name4-benzyl-2-(2,2-dimethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCOC(CSc1nc(Cc2ccccc2)c(C(C)C)c(=O)[nH]1)OC
InChIInChI=1S/C18H24N2O3S/c1-12(2)16-14(10-13-8-6-5-7-9-13)19-18(20-17(16)21)24-11-15(22-3)23-4/h5-9,12,15H,10-11H2,1-4H3,(H,19,20,21)
InChIKeySFXBPNCOPYPCGZ-UHFFFAOYSA-N
XLogP3.20
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.20
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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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(2,2-dimethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-benzyl-2-(2,2-dimethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one (CID 135461833) is 4-benzyl-2-(2,2-dimethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzyl-2-(2,2-dimethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzyl-2-(2,2-dimethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one is COC(CSc1nc(Cc2ccccc2)c(C(C)C)c(=O)[nH]1)OC.
What is the InChIKey of 4-benzyl-2-(2,2-dimethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is SFXBPNCOPYPCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-12(2)16-14(10-13-8-6-5-7-9-13)19-18(20-17(16)21)24-11-15(22-3)23-4/h5-9,12,15H,10-11H2,1-4H3,(H,19,20,21).
What are the key properties of 4-benzyl-2-(2,2-dimethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one?
4-benzyl-2-(2,2-dimethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 348.47 g/mol, XLogP of 3.20, 8 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-dimethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135461833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).