methyl 4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate

C21H20F3N5O3 — CID 156781744

IUPACmethyl 4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(Nc3cnn(C4CCOCC4)c3)ncc2C(F)(F)F)cc1
InChIInChI=1S/C21H20F3N5O3/c1-31-19(30)14-4-2-13(3-5-14)18-17(21(22,23)24)11-25-20(28-18)27-15-10-26-29(12-15)16-6-8-32-9-7-16/h2-5,10-12,16H,6-9H2,1H3,(H,25,27,28)
InChIKeyYGXHZYUWKIHJMM-UHFFFAOYSA-N
MW447.42 g/mol
LogP4.24
Rot. Bonds5

About methyl 4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate

methyl 4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate (PubChem CID 156781744) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is methyl 4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate
PubChem CID156781744
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC Namemethyl 4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(Nc3cnn(C4CCOCC4)c3)ncc2C(F)(F)F)cc1
InChIInChI=1S/C21H20F3N5O3/c1-31-19(30)14-4-2-13(3-5-14)18-17(21(22,23)24)11-25-20(28-18)27-15-10-26-29(12-15)16-6-8-32-9-7-16/h2-5,10-12,16H,6-9H2,1H3,(H,25,27,28)
InChIKeyYGXHZYUWKIHJMM-UHFFFAOYSA-N
XLogP4.24
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate?
The IUPAC name of methyl 4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate (CID 156781744) is methyl 4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate is COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCOCC4)c3)ncc2C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate?
The InChIKey is YGXHZYUWKIHJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-31-19(30)14-4-2-13(3-5-14)18-17(21(22,23)24)11-25-20(28-18)27-15-10-26-29(12-15)16-6-8-32-9-7-16/h2-5,10-12,16H,6-9H2,1H3,(H,25,27,28).
What are the key properties of methyl 4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate?
methyl 4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate has a molecular weight of 447.42 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate is sourced from PubChem (CID 156781744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).