methyl 2-chloro-3-hydroxy-5-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]benzoate

C20H15ClF3N3O4 — CID 126598517

IUPACmethyl 2-chloro-3-hydroxy-5-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]benzoate
SMILESCOC(=O)c1cc(-c2cnc(NCc3cccc(OC(F)(F)F)c3)nc2)cc(O)c1Cl
InChIInChI=1S/C20H15ClF3N3O4/c1-30-18(29)15-6-12(7-16(28)17(15)21)13-9-26-19(27-10-13)25-8-11-3-2-4-14(5-11)31-20(22,23)24/h2-7,9-10,28H,8H2,1H3,(H,25,26,27)
InChIKeyAKOLLXCFYXQAAG-UHFFFAOYSA-N
MW453.80 g/mol
LogP4.80
Rot. Bonds6

About methyl 2-chloro-3-hydroxy-5-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]benzoate

methyl 2-chloro-3-hydroxy-5-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]benzoate (PubChem CID 126598517) has the molecular formula C20H15ClF3N3O4 and a molecular weight of 453.80 g/mol. Its IUPAC name is methyl 2-chloro-3-hydroxy-5-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-hydroxy-5-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]benzoate
PubChem CID126598517
Molecular FormulaC20H15ClF3N3O4
Molecular Weight453.80 g/mol
Exact Mass453.07
IUPAC Namemethyl 2-chloro-3-hydroxy-5-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]benzoate
SMILESCOC(=O)c1cc(-c2cnc(NCc3cccc(OC(F)(F)F)c3)nc2)cc(O)c1Cl
InChIInChI=1S/C20H15ClF3N3O4/c1-30-18(29)15-6-12(7-16(28)17(15)21)13-9-26-19(27-10-13)25-8-11-3-2-4-14(5-11)31-20(22,23)24/h2-7,9-10,28H,8H2,1H3,(H,25,26,27)
InChIKeyAKOLLXCFYXQAAG-UHFFFAOYSA-N
XLogP4.80
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.80
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-chloro-3-hydroxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoate
CID 126586127
methyl 2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]benzoate
CID 126598523
5-[4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-methoxybenzoic acid
CID 126598535
2-[3-methoxy-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylic acid
CID 126567038
trans-(1R,2R)-2-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
CID 126566954
1-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
CID 126566979
3-[2,6-dimethoxy-4-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid
CID 126566961
N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]phenyl]acetamide
CID 73253844
methyl 2,5-bis[3-(trifluoromethoxy)phenyl]pyridine-4-carboxylate
CID 134634030
2-[3-cyano-2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid
CID 126567028
6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone
CID 152512357
1-(3-methylpyrrolidin-1-yl)-2-[4-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]ethanone
CID 146648095

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-hydroxy-5-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]benzoate?
The IUPAC name of methyl 2-chloro-3-hydroxy-5-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]benzoate (CID 126598517) is methyl 2-chloro-3-hydroxy-5-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-3-hydroxy-5-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]benzoate?
The canonical SMILES for methyl 2-chloro-3-hydroxy-5-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]benzoate is COC(=O)c1cc(-c2cnc(NCc3cccc(OC(F)(F)F)c3)nc2)cc(O)c1Cl.
What is the InChIKey of methyl 2-chloro-3-hydroxy-5-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]benzoate?
The InChIKey is AKOLLXCFYXQAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O4/c1-30-18(29)15-6-12(7-16(28)17(15)21)13-9-26-19(27-10-13)25-8-11-3-2-4-14(5-11)31-20(22,23)24/h2-7,9-10,28H,8H2,1H3,(H,25,26,27).
What are the key properties of methyl 2-chloro-3-hydroxy-5-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]benzoate?
methyl 2-chloro-3-hydroxy-5-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]benzoate has a molecular weight of 453.80 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-hydroxy-5-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]benzoate is sourced from PubChem (CID 126598517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).