methyl 4-[[4-[(2,6-difluorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate

C21H18F2N2O3S — CID 135797288

IUPACmethyl 4-[[4-[(2,6-difluorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc(Cc3c(F)cccc3F)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C21H18F2N2O3S/c1-12-18(10-15-16(22)4-3-5-17(15)23)24-21(25-19(12)26)29-11-13-6-8-14(9-7-13)20(27)28-2/h3-9H,10-11H2,1-2H3,(H,24,25,26)
InChIKeyZSXUDKKAHZUPGS-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.03
Rot. Bonds6

About methyl 4-[[4-[(2,6-difluorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate

methyl 4-[[4-[(2,6-difluorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate (PubChem CID 135797288) has the molecular formula C21H18F2N2O3S and a molecular weight of 416.45 g/mol. Its IUPAC name is methyl 4-[[4-[(2,6-difluorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(2,6-difluorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
PubChem CID135797288
Molecular FormulaC21H18F2N2O3S
Molecular Weight416.45 g/mol
Exact Mass416.10
IUPAC Namemethyl 4-[[4-[(2,6-difluorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc(Cc3c(F)cccc3F)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C21H18F2N2O3S/c1-12-18(10-15-16(22)4-3-5-17(15)23)24-21(25-19(12)26)29-11-13-6-8-14(9-7-13)20(27)28-2/h3-9H,10-11H2,1-2H3,(H,24,25,26)
InChIKeyZSXUDKKAHZUPGS-UHFFFAOYSA-N
XLogP4.03
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[4-[(2,6-difluorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(2,6-difluorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[4-[(2,6-difluorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate (CID 135797288) is methyl 4-[[4-[(2,6-difluorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(2,6-difluorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(2,6-difluorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nc(Cc3c(F)cccc3F)c(C)c(=O)[nH]2)cc1.
What is the InChIKey of methyl 4-[[4-[(2,6-difluorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate?
The InChIKey is ZSXUDKKAHZUPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O3S/c1-12-18(10-15-16(22)4-3-5-17(15)23)24-21(25-19(12)26)29-11-13-6-8-14(9-7-13)20(27)28-2/h3-9H,10-11H2,1-2H3,(H,24,25,26).
What are the key properties of methyl 4-[[4-[(2,6-difluorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate?
methyl 4-[[4-[(2,6-difluorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate has a molecular weight of 416.45 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(2,6-difluorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 135797288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).