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

C16H26N6O2 — CID 130331477

IUPACtert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate
SMILES[H]/N=C(\C)c1c(N)ncnc1NC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H26N6O2/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/h9,11,17H,5-8H2,1-4H3,(H3,18,19,20,21)/b17-10+
InChIKeyXQYKZSSCNSIXOU-LICLKQGHSA-N
MW334.42 g/mol
LogP2.26
Rot. Bonds3

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

tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate (PubChem CID 130331477) has the molecular formula C16H26N6O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate
PubChem CID130331477
Molecular FormulaC16H26N6O2
Molecular Weight334.42 g/mol
Exact Mass334.21
IUPAC Nametert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate
SMILES[H]/N=C(\C)c1c(N)ncnc1NC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H26N6O2/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/h9,11,17H,5-8H2,1-4H3,(H3,18,19,20,21)/b17-10+
InChIKeyXQYKZSSCNSIXOU-LICLKQGHSA-N
XLogP2.26
TPSA117.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate (CID 130331477) is tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate is [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?
The InChIKey is XQYKZSSCNSIXOU-LICLKQGHSA-N. The full InChI is InChI=1S/C16H26N6O2/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/h9,11,17H,5-8H2,1-4H3,(H3,18,19,20,21)/b17-10+.
What are the key properties of tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate?
tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 2.26, 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 is sourced from PubChem (CID 130331477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).