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

C20H38N6O2 — CID 145011201

IUPACtert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;ethane
SMILESCC.CC.[H]/N=C(\C)c1c(N)ncnc1NC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H26N6O2.2C2H6/c1-10(17)12-13(18)19-9-20-14(12)21-11-6-5-7-22(8-11)15(23)24-16(2,3)4;2*1-2/h9,11,17H,5-8H2,1-4H3,(H3,18,19,20,21);2*1-2H3/b17-10+;;
InChIKeyXHCYXEGIBCLJEL-PHPLCDBTSA-N
MW394.56 g/mol
LogP4.31
Rot. Bonds3

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

tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;ethane (PubChem CID 145011201) has the molecular formula C20H38N6O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;ethane
PubChem CID145011201
Molecular FormulaC20H38N6O2
Molecular Weight394.56 g/mol
Exact Mass394.31
IUPAC Nametert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;ethane
SMILESCC.CC.[H]/N=C(\C)c1c(N)ncnc1NC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H26N6O2.2C2H6/c1-10(17)12-13(18)19-9-20-14(12)21-11-6-5-7-22(8-11)15(23)24-16(2,3)4;2*1-2/h9,11,17H,5-8H2,1-4H3,(H3,18,19,20,21);2*1-2H3/b17-10+;;
InChIKeyXHCYXEGIBCLJEL-PHPLCDBTSA-N
XLogP4.31
TPSA117.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 54.31
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 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 126660696
tert-butyl (3R)-3-[[6-amino-5-(4-aminobenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 88960620
tert-butyl 3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 163936243
4-N-cyclopentyl-5-ethanimidoylpyrimidine-4,6-diamine
CID 145120459
tert-butyl 3-[(6-chloro-5-methoxypyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 42609078
tert-butyl (3R)-3-[(3,5-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933973
tert-butyl (3R)-3-[[5-(2-hydroxy-2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 118116276
tert-butyl 3-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 146365345
4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide
CID 143087704
tert-butyl (3R)-3-[(3-aminoquinolin-4-yl)amino]piperidine-1-carboxylate
CID 71212336
tert-butyl 3-[[5-(1-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 146365336
tert-butyl (3R)-3-[(3,6-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933931

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;ethane (CID 145011201) is tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;ethane is CC.CC.[H]/N=C(\C)c1c(N)ncnc1NC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;ethane?
The InChIKey is XHCYXEGIBCLJEL-PHPLCDBTSA-N. The full InChI is InChI=1S/C16H26N6O2.2C2H6/c1-10(17)12-13(18)19-9-20-14(12)21-11-6-5-7-22(8-11)15(23)24-16(2,3)4;2*1-2/h9,11,17H,5-8H2,1-4H3,(H3,18,19,20,21);2*1-2H3/b17-10+;;.
What are the key properties of tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;ethane?
tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;ethane has a molecular weight of 394.56 g/mol, XLogP of 4.31, 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]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 145011201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).