tert-butyl 2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylate;ethane

C20H34N6O2 — CID 144719060

IUPACtert-butyl 2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylate;ethane
SMILESCC.[H]/N=C(\C)c1c(N)ncnc1NC1CC2(CCN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C18H28N6O2.C2H6/c1-11(19)13-14(20)21-10-22-15(13)23-12-7-18(8-12)5-6-24(9-18)16(25)26-17(2,3)4;1-2/h10,12,19H,5-9H2,1-4H3,(H3,20,21,22,23);1-2H3/b19-11+;
InChIKeyODSHPUFNMLEVFZ-YLFUTEQJSA-N
MW390.53 g/mol
LogP3.67
Rot. Bonds3

About tert-butyl 2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylate;ethane

tert-butyl 2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylate;ethane (PubChem CID 144719060) has the molecular formula C20H34N6O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is tert-butyl 2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylate;ethane
PubChem CID144719060
Molecular FormulaC20H34N6O2
Molecular Weight390.53 g/mol
Exact Mass390.27
IUPAC Nametert-butyl 2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylate;ethane
SMILESCC.[H]/N=C(\C)c1c(N)ncnc1NC1CC2(CCN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C18H28N6O2.C2H6/c1-11(19)13-14(20)21-10-22-15(13)23-12-7-18(8-12)5-6-24(9-18)16(25)26-17(2,3)4;1-2/h10,12,19H,5-9H2,1-4H3,(H3,20,21,22,23);1-2H3/b19-11+;
InChIKeyODSHPUFNMLEVFZ-YLFUTEQJSA-N
XLogP3.67
TPSA117.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylate;ethane with MolForge

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Related Compounds

Tert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 123192941
Tert-butyl 3-[(6-amino-5-propanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 123513264
Tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 126660696
Tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 130331477
tert-butyl (3R)-3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 134531722
propan-2-yl 9-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-3-azaspiro[5.5]undecane-3-carboxylate
CID 139511235
Ethane;3-[4-[[5-ethanimidoyl-6-(methylamino)pyrimidin-4-yl]amino]cyclohexyl]-1,3-oxazolidin-2-one
CID 143087727
tert-butyl 2-methyl-6-azaspiro[3.4]octane-6-carboxylate;5-(C,N-dimethylcarbonimidoyl)-6-methylpyrimidin-4-amine;ethane
CID 144719069
tert-butyl N-[2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pentyl]-N-methylcarbamate;ethane
CID 144923728
Tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;ethane
CID 145011201
Tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;ethane
CID 145419903
Tert-butyl 2-[[(6-amino-5-butanimidoylpyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 164043423

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylate;ethane?
The IUPAC name of tert-butyl 2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylate;ethane (CID 144719060) is tert-butyl 2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylate;ethane.
What is the SMILES notation for tert-butyl 2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylate;ethane?
The canonical SMILES for tert-butyl 2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylate;ethane is CC.[H]/N=C(\C)c1c(N)ncnc1NC1CC2(CCN(C(=O)OC(C)(C)C)C2)C1.
What is the InChIKey of tert-butyl 2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylate;ethane?
The InChIKey is ODSHPUFNMLEVFZ-YLFUTEQJSA-N. The full InChI is InChI=1S/C18H28N6O2.C2H6/c1-11(19)13-14(20)21-10-22-15(13)23-12-7-18(8-12)5-6-24(9-18)16(25)26-17(2,3)4;1-2/h10,12,19H,5-9H2,1-4H3,(H3,20,21,22,23);1-2H3/b19-11+;.
What are the key properties of tert-butyl 2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylate;ethane?
tert-butyl 2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylate;ethane has a molecular weight of 390.53 g/mol, XLogP of 3.67, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylate;ethane is sourced from PubChem (CID 144719060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).