methyl 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate

C22H18F3N3O2 — CID 56966985

IUPACmethyl 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2C(F)(F)F)nc1
InChIInChI=1S/C22H18F3N3O2/c1-30-21(29)17-10-14(13-6-7-13)8-9-19(17)28-15-11-26-20(27-12-15)16-4-2-3-5-18(16)22(23,24)25/h2-5,8-13,28H,6-7H2,1H3
InChIKeyYVSCRZADTNRKET-UHFFFAOYSA-N
MW413.40 g/mol
LogP5.57
Rot. Bonds5

About methyl 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate

methyl 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate (PubChem CID 56966985) has the molecular formula C22H18F3N3O2 and a molecular weight of 413.40 g/mol. Its IUPAC name is methyl 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate
PubChem CID56966985
Molecular FormulaC22H18F3N3O2
Molecular Weight413.40 g/mol
Exact Mass413.14
IUPAC Namemethyl 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2C(F)(F)F)nc1
InChIInChI=1S/C22H18F3N3O2/c1-30-21(29)17-10-14(13-6-7-13)8-9-19(17)28-15-11-26-20(27-12-15)16-4-2-3-5-18(16)22(23,24)25/h2-5,8-13,28H,6-7H2,1H3
InChIKeyYVSCRZADTNRKET-UHFFFAOYSA-N
XLogP5.57
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.40
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate?
The IUPAC name of methyl 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate (CID 56966985) is methyl 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate?
The canonical SMILES for methyl 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate is COC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2C(F)(F)F)nc1.
What is the InChIKey of methyl 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate?
The InChIKey is YVSCRZADTNRKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2/c1-30-21(29)17-10-14(13-6-7-13)8-9-19(17)28-15-11-26-20(27-12-15)16-4-2-3-5-18(16)22(23,24)25/h2-5,8-13,28H,6-7H2,1H3.
What are the key properties of methyl 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate?
methyl 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate has a molecular weight of 413.40 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate is sourced from PubChem (CID 56966985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).