tert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate

C27H33F3N4O2 — CID 118145632

IUPACtert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(c2cncnc2)C(F)(F)F)c1
InChIInChI=1S/C27H33F3N4O2/c1-25(2,3)36-24(35)19-4-5-21(34-26-10-16-6-17(11-26)8-18(7-16)12-26)22(9-19)33-23(27(28,29)30)20-13-31-15-32-14-20/h4-5,9,13-18,23,33-34H,6-8,10-12H2,1-3H3
InChIKeyXFADALGEHSRKKR-UHFFFAOYSA-N
MW502.58 g/mol
LogP6.53
Rot. Bonds6

About tert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate

tert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate (PubChem CID 118145632) has the molecular formula C27H33F3N4O2 and a molecular weight of 502.58 g/mol. Its IUPAC name is tert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate
PubChem CID118145632
Molecular FormulaC27H33F3N4O2
Molecular Weight502.58 g/mol
Exact Mass502.26
IUPAC Nametert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(c2cncnc2)C(F)(F)F)c1
InChIInChI=1S/C27H33F3N4O2/c1-25(2,3)36-24(35)19-4-5-21(34-26-10-16-6-17(11-26)8-18(7-16)12-26)22(9-19)33-23(27(28,29)30)20-13-31-15-32-14-20/h4-5,9,13-18,23,33-34H,6-8,10-12H2,1-3H3
InChIKeyXFADALGEHSRKKR-UHFFFAOYSA-N
XLogP6.53
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate?
The IUPAC name of tert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate (CID 118145632) is tert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate.
What is the SMILES notation for tert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate?
The canonical SMILES for tert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate is CC(C)(C)OC(=O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(c2cncnc2)C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate?
The InChIKey is XFADALGEHSRKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O2/c1-25(2,3)36-24(35)19-4-5-21(34-26-10-16-6-17(11-26)8-18(7-16)12-26)22(9-19)33-23(27(28,29)30)20-13-31-15-32-14-20/h4-5,9,13-18,23,33-34H,6-8,10-12H2,1-3H3.
What are the key properties of tert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate?
tert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate has a molecular weight of 502.58 g/mol, XLogP of 6.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate is sourced from PubChem (CID 118145632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).