tert-butyl 2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoate

C22H22FN3O2 — CID 25188383

IUPACtert-butyl 2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoate
SMILESCc1ccc(Nc2cnc(-c3ccccc3F)nc2)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H22FN3O2/c1-14-9-10-19(17(11-14)21(27)28-22(2,3)4)26-15-12-24-20(25-13-15)16-7-5-6-8-18(16)23/h5-13,26H,1-4H3
InChIKeyWMIKZQJTYZUUGV-UHFFFAOYSA-N
MW379.44 g/mol
LogP5.29
Rot. Bonds4

About tert-butyl 2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoate

tert-butyl 2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoate (PubChem CID 25188383) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is tert-butyl 2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoate
PubChem CID25188383
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Nametert-butyl 2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoate
SMILESCc1ccc(Nc2cnc(-c3ccccc3F)nc2)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H22FN3O2/c1-14-9-10-19(17(11-14)21(27)28-22(2,3)4)26-15-12-24-20(25-13-15)16-7-5-6-8-18(16)23/h5-13,26H,1-4H3
InChIKeyWMIKZQJTYZUUGV-UHFFFAOYSA-N
XLogP5.29
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.44
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoate?
The IUPAC name of tert-butyl 2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoate (CID 25188383) is tert-butyl 2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoate.
What is the SMILES notation for tert-butyl 2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoate?
The canonical SMILES for tert-butyl 2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoate is Cc1ccc(Nc2cnc(-c3ccccc3F)nc2)c(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoate?
The InChIKey is WMIKZQJTYZUUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-14-9-10-19(17(11-14)21(27)28-22(2,3)4)26-15-12-24-20(25-13-15)16-7-5-6-8-18(16)23/h5-13,26H,1-4H3.
What are the key properties of tert-butyl 2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoate?
tert-butyl 2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoate has a molecular weight of 379.44 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoate is sourced from PubChem (CID 25188383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).