tert-butyl 3-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoate;ethane

C30H38F3N3O3 — CID 145024749

IUPACtert-butyl 3-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoate;ethane
SMILESCC.CCCCCNc1nc(-c2ccc(C(F)(F)F)cc2)cc(=O)n1Cc1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H32F3N3O3.C2H6/c1-5-6-7-15-32-26-33-23(20-11-13-22(14-12-20)28(29,30)31)17-24(35)34(26)18-19-9-8-10-21(16-19)25(36)37-27(2,3)4;1-2/h8-14,16-17H,5-7,15,18H2,1-4H3,(H,32,33);1-2H3
InChIKeyOECLCGPUFMSAOG-UHFFFAOYSA-N
MW545.65 g/mol
LogP7.56
Rot. Bonds9

About tert-butyl 3-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoate;ethane

tert-butyl 3-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoate;ethane (PubChem CID 145024749) has the molecular formula C30H38F3N3O3 and a molecular weight of 545.65 g/mol. Its IUPAC name is tert-butyl 3-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoate;ethane.

Molecular Properties

Compound Nametert-butyl 3-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoate;ethane
PubChem CID145024749
Molecular FormulaC30H38F3N3O3
Molecular Weight545.65 g/mol
Exact Mass545.29
IUPAC Nametert-butyl 3-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoate;ethane
SMILESCC.CCCCCNc1nc(-c2ccc(C(F)(F)F)cc2)cc(=O)n1Cc1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H32F3N3O3.C2H6/c1-5-6-7-15-32-26-33-23(20-11-13-22(14-12-20)28(29,30)31)17-24(35)34(26)18-19-9-8-10-21(16-19)25(36)37-27(2,3)4;1-2/h8-14,16-17H,5-7,15,18H2,1-4H3,(H,32,33);1-2H3
InChIKeyOECLCGPUFMSAOG-UHFFFAOYSA-N
XLogP7.56
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoate;ethane?
The IUPAC name of tert-butyl 3-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoate;ethane (CID 145024749) is tert-butyl 3-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoate;ethane.
What is the SMILES notation for tert-butyl 3-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoate;ethane?
The canonical SMILES for tert-butyl 3-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoate;ethane is CC.CCCCCNc1nc(-c2ccc(C(F)(F)F)cc2)cc(=O)n1Cc1cccc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoate;ethane?
The InChIKey is OECLCGPUFMSAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O3.C2H6/c1-5-6-7-15-32-26-33-23(20-11-13-22(14-12-20)28(29,30)31)17-24(35)34(26)18-19-9-8-10-21(16-19)25(36)37-27(2,3)4;1-2/h8-14,16-17H,5-7,15,18H2,1-4H3,(H,32,33);1-2H3.
What are the key properties of tert-butyl 3-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoate;ethane?
tert-butyl 3-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoate;ethane has a molecular weight of 545.65 g/mol, XLogP of 7.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoate;ethane is sourced from PubChem (CID 145024749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).