methyl 5-cyclopropyl-2-[[2-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoate

C21H17F2N3O2 — CID 56967048

IUPACmethyl 5-cyclopropyl-2-[[2-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2cc(F)ccc2F)nc1
InChIInChI=1S/C21H17F2N3O2/c1-28-21(27)17-8-13(12-2-3-12)4-7-19(17)26-15-10-24-20(25-11-15)16-9-14(22)5-6-18(16)23/h4-12,26H,2-3H2,1H3
InChIKeyCAFJJKIWXGSLRA-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.83
Rot. Bonds5

About methyl 5-cyclopropyl-2-[[2-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoate

methyl 5-cyclopropyl-2-[[2-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoate (PubChem CID 56967048) has the molecular formula C21H17F2N3O2 and a molecular weight of 381.38 g/mol. Its IUPAC name is methyl 5-cyclopropyl-2-[[2-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-2-[[2-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoate
PubChem CID56967048
Molecular FormulaC21H17F2N3O2
Molecular Weight381.38 g/mol
Exact Mass381.13
IUPAC Namemethyl 5-cyclopropyl-2-[[2-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2cc(F)ccc2F)nc1
InChIInChI=1S/C21H17F2N3O2/c1-28-21(27)17-8-13(12-2-3-12)4-7-19(17)26-15-10-24-20(25-11-15)16-9-14(22)5-6-18(16)23/h4-12,26H,2-3H2,1H3
InChIKeyCAFJJKIWXGSLRA-UHFFFAOYSA-N
XLogP4.83
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.83
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-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoate?
The IUPAC name of methyl 5-cyclopropyl-2-[[2-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoate (CID 56967048) is methyl 5-cyclopropyl-2-[[2-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 5-cyclopropyl-2-[[2-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoate?
The canonical SMILES for methyl 5-cyclopropyl-2-[[2-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoate is COC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2cc(F)ccc2F)nc1.
What is the InChIKey of methyl 5-cyclopropyl-2-[[2-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoate?
The InChIKey is CAFJJKIWXGSLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O2/c1-28-21(27)17-8-13(12-2-3-12)4-7-19(17)26-15-10-24-20(25-11-15)16-9-14(22)5-6-18(16)23/h4-12,26H,2-3H2,1H3.
What are the key properties of methyl 5-cyclopropyl-2-[[2-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoate?
methyl 5-cyclopropyl-2-[[2-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoate has a molecular weight of 381.38 g/mol, XLogP of 4.83, 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-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoate is sourced from PubChem (CID 56967048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).