tert-butyl 3-[[4-(dimethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate

C16H24F3N5O2 — CID 175111996

IUPACtert-butyl 3-[[4-(dimethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
SMILESCN(C)c1nc(NC2CCN(C(=O)OC(C)(C)C)C2)ncc1C(F)(F)F
InChIInChI=1S/C16H24F3N5O2/c1-15(2,3)26-14(25)24-7-6-10(9-24)21-13-20-8-11(16(17,18)19)12(22-13)23(4)5/h8,10H,6-7,9H2,1-5H3,(H,20,21,22)
InChIKeyULIDLGIMJHFZMV-UHFFFAOYSA-N
MW375.40 g/mol
LogP2.98
Rot. Bonds3

About tert-butyl 3-[[4-(dimethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[4-(dimethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 175111996) has the molecular formula C16H24F3N5O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is tert-butyl 3-[[4-(dimethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(dimethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
PubChem CID175111996
Molecular FormulaC16H24F3N5O2
Molecular Weight375.40 g/mol
Exact Mass375.19
IUPAC Nametert-butyl 3-[[4-(dimethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
SMILESCN(C)c1nc(NC2CCN(C(=O)OC(C)(C)C)C2)ncc1C(F)(F)F
InChIInChI=1S/C16H24F3N5O2/c1-15(2,3)26-14(25)24-7-6-10(9-24)21-13-20-8-11(16(17,18)19)12(22-13)23(4)5/h8,10H,6-7,9H2,1-5H3,(H,20,21,22)
InChIKeyULIDLGIMJHFZMV-UHFFFAOYSA-N
XLogP2.98
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(dimethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(dimethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate (CID 175111996) is tert-butyl 3-[[4-(dimethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(dimethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(dimethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate is CN(C)c1nc(NC2CCN(C(=O)OC(C)(C)C)C2)ncc1C(F)(F)F.
What is the InChIKey of tert-butyl 3-[[4-(dimethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is ULIDLGIMJHFZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N5O2/c1-15(2,3)26-14(25)24-7-6-10(9-24)21-13-20-8-11(16(17,18)19)12(22-13)23(4)5/h8,10H,6-7,9H2,1-5H3,(H,20,21,22).
What are the key properties of tert-butyl 3-[[4-(dimethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[4-(dimethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 375.40 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(dimethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175111996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).