tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;ethane

C17H30N6O2 — CID 145419903

IUPACtert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;ethane
SMILESCC.[H]/N=C(\C)c1c(N)ncnc1NC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H24N6O2.C2H6/c1-9(16)11-12(17)18-8-19-13(11)20-10-5-6-21(7-10)14(22)23-15(2,3)4;1-2/h8,10,16H,5-7H2,1-4H3,(H3,17,18,19,20);1-2H3/b16-9+;
InChIKeyWKAVUZLFFVDWPB-QOVZSLTQSA-N
MW350.47 g/mol
LogP2.89
Rot. Bonds3

About tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;ethane

tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;ethane (PubChem CID 145419903) has the molecular formula C17H30N6O2 and a molecular weight of 350.47 g/mol. Its IUPAC name is tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;ethane
PubChem CID145419903
Molecular FormulaC17H30N6O2
Molecular Weight350.47 g/mol
Exact Mass350.24
IUPAC Nametert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;ethane
SMILESCC.[H]/N=C(\C)c1c(N)ncnc1NC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H24N6O2.C2H6/c1-9(16)11-12(17)18-8-19-13(11)20-10-5-6-21(7-10)14(22)23-15(2,3)4;1-2/h8,10,16H,5-7H2,1-4H3,(H3,17,18,19,20);1-2H3/b16-9+;
InChIKeyWKAVUZLFFVDWPB-QOVZSLTQSA-N
XLogP2.89
TPSA117.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[6-[(E)-2-fluoroethenyl]-5-[(Z)-2-iodoethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
CID 143371302
tert-butyl (3R)-3-[[4-(dimethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 152024017
tert-butyl (3R)-3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 152501015
Tert-butyl 3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 153525877
tert-butyl (3S)-3-[[4-(dimethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 156310912
tert-butyl (3R)-3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 163288749
Tert-butyl 4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 174329494
Tert-butyl 3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175107967
Tert-butyl 3-[[4-(dimethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175111996
Tert-butyl 3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175226437
tert-Butyl (3S)-3-[6-(trifluoromethyl)pyrimidin-4-yl]aminopyrrolidine-1-carboxylate
CID 56965601
(R)-tert-Butyl 3-((6-(trifluoromethyl)pyrimidin-4-yl)amino)pyrrolidine-1-carboxylate
CID 76451331

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;ethane (CID 145419903) is tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;ethane is CC.[H]/N=C(\C)c1c(N)ncnc1NC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;ethane?
The InChIKey is WKAVUZLFFVDWPB-QOVZSLTQSA-N. The full InChI is InChI=1S/C15H24N6O2.C2H6/c1-9(16)11-12(17)18-8-19-13(11)20-10-5-6-21(7-10)14(22)23-15(2,3)4;1-2/h8,10,16H,5-7H2,1-4H3,(H3,17,18,19,20);1-2H3/b16-9+;.
What are the key properties of tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;ethane?
tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;ethane has a molecular weight of 350.47 g/mol, XLogP of 2.89, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;ethane is sourced from PubChem (CID 145419903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).