methyl 4-[[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate

C15H13F3N2O3S — CID 1486649

IUPACmethyl 4-[[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc(C(F)(F)F)cc(=O)n2C)cc1
InChIInChI=1S/C15H13F3N2O3S/c1-20-12(21)7-11(15(16,17)18)19-14(20)24-8-9-3-5-10(6-4-9)13(22)23-2/h3-7H,8H2,1-2H3
InChIKeyWLZKWHSZVZMPKV-UHFFFAOYSA-N
MW358.34 g/mol
LogP2.88
Rot. Bonds4

About methyl 4-[[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate

methyl 4-[[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate (PubChem CID 1486649) has the molecular formula C15H13F3N2O3S and a molecular weight of 358.34 g/mol. Its IUPAC name is methyl 4-[[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
PubChem CID1486649
Molecular FormulaC15H13F3N2O3S
Molecular Weight358.34 g/mol
Exact Mass358.06
IUPAC Namemethyl 4-[[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc(C(F)(F)F)cc(=O)n2C)cc1
InChIInChI=1S/C15H13F3N2O3S/c1-20-12(21)7-11(15(16,17)18)19-14(20)24-8-9-3-5-10(6-4-9)13(22)23-2/h3-7H,8H2,1-2H3
InChIKeyWLZKWHSZVZMPKV-UHFFFAOYSA-N
XLogP2.88
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate with MolForge

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Related Compounds

methyl 4-[[4-[(2,6-difluorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 135797288
Methyl 4-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]benzoate
CID 8894901
{5-Oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 3-methylbenzoate
CID 2659529
{3-Methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 4-fluorobenzoate
CID 7478323
{2-Methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 2-fluorobenzoate
CID 16026788
4-[[(4-Oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)thio]methyl]benzoic acid methyl ester
CID 135546884
methyl 4-[[4-[(3,5-difluorophenyl)methyl]-5-iodo-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 136310622
Methyl 4-(((4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)thio)methyl)benzoate
CID 135438731
(6-Methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 4-(trifluoromethyl)benzoate
CID 7253890
methyl 4-[[4-[(3,5-difluorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 136310614
4-({[4-Hydroxy-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}methyl)benzoic acid
CID 135636416
Methyl 3-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]benzoate
CID 4521523

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate (CID 1486649) is methyl 4-[[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nc(C(F)(F)F)cc(=O)n2C)cc1.
What is the InChIKey of methyl 4-[[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate?
The InChIKey is WLZKWHSZVZMPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3S/c1-20-12(21)7-11(15(16,17)18)19-14(20)24-8-9-3-5-10(6-4-9)13(22)23-2/h3-7H,8H2,1-2H3.
What are the key properties of methyl 4-[[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate?
methyl 4-[[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate has a molecular weight of 358.34 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 1486649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).