methyl 4-[[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate

C15H19F3N2O2 — CID 172581663

IUPACmethyl 4-[[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Cc2cnc(C)nc2C(F)(F)F)CC1
InChIInChI=1S/C15H19F3N2O2/c1-9-19-8-12(13(20-9)15(16,17)18)7-10-3-5-11(6-4-10)14(21)22-2/h8,10-11H,3-7H2,1-2H3
InChIKeyDILWQQMHYKJRPP-UHFFFAOYSA-N
MW316.32 g/mol
LogP3.33
Rot. Bonds3

About methyl 4-[[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate

methyl 4-[[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate (PubChem CID 172581663) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is methyl 4-[[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate
PubChem CID172581663
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Namemethyl 4-[[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Cc2cnc(C)nc2C(F)(F)F)CC1
InChIInChI=1S/C15H19F3N2O2/c1-9-19-8-12(13(20-9)15(16,17)18)7-10-3-5-11(6-4-10)14(21)22-2/h8,10-11H,3-7H2,1-2H3
InChIKeyDILWQQMHYKJRPP-UHFFFAOYSA-N
XLogP3.33
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,3,3,4,4,5,5-Octafluoropentyl 3-[4-(4-heptylpyrimidin-2-yl)phenyl]propanoate
CID 18964510
Methyl 4-(3,3-difluorocyclopentyl)-2-methylpyrimidine-5-carboxylate
CID 57916325
2-Fluoroethyl 2-(5-propylpyrimidin-4-yl)acetate
CID 59382475
4-[4-Methyl-2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid
CID 68841341
Methyl 2-[2-[2-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetate
CID 71232248
1-[4-[[(3S)-oxan-3-yl]methyl]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]pyrimidin-5-yl]ethanone
CID 71242346
(1R*,2R*,3R*)-Methyl-2-phenyl-3-(4-(4-(trifluoromethyl)pyrimidin-2-yl)phenyl)cyclopropanecarboxylate
CID 86721139
1,2,2,3,3,4,5,5-Octafluoropentyl 3-[4-(4-heptylpyrimidin-2-yl)phenyl]propanoate
CID 88448257
5-[2-[2-[2-fluoro-4-(methyliminomethyl)cyclohexyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 123278872
Methyl 1-fluoro-2-methyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate
CID 123376222
methyl (2Z)-2-methoxyimino-3-[3-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]phenyl]propanoate
CID 139885008
Methyl 2-phenyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate
CID 142718687

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate (CID 172581663) is methyl 4-[[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(Cc2cnc(C)nc2C(F)(F)F)CC1.
What is the InChIKey of methyl 4-[[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate?
The InChIKey is DILWQQMHYKJRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c1-9-19-8-12(13(20-9)15(16,17)18)7-10-3-5-11(6-4-10)14(21)22-2/h8,10-11H,3-7H2,1-2H3.
What are the key properties of methyl 4-[[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate?
methyl 4-[[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate has a molecular weight of 316.32 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 172581663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).