ethyl 5-amino-1-(4-methylpiperazin-1-yl)imidazole-4-carboxylate

C11H19N5O2 — CID 83023244

IUPACethyl 5-amino-1-(4-methylpiperazin-1-yl)imidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(N2CCN(C)CC2)c1N
InChIInChI=1S/C11H19N5O2/c1-3-18-11(17)9-10(12)16(8-13-9)15-6-4-14(2)5-7-15/h8H,3-7,12H2,1-2H3
InChIKeyMCAVFODMFKUSJK-UHFFFAOYSA-N
MW253.31 g/mol
LogP-0.47
Rot. Bonds3

About ethyl 5-amino-1-(4-methylpiperazin-1-yl)imidazole-4-carboxylate

ethyl 5-amino-1-(4-methylpiperazin-1-yl)imidazole-4-carboxylate (PubChem CID 83023244) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is ethyl 5-amino-1-(4-methylpiperazin-1-yl)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(4-methylpiperazin-1-yl)imidazole-4-carboxylate
PubChem CID83023244
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC Nameethyl 5-amino-1-(4-methylpiperazin-1-yl)imidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(N2CCN(C)CC2)c1N
InChIInChI=1S/C11H19N5O2/c1-3-18-11(17)9-10(12)16(8-13-9)15-6-4-14(2)5-7-15/h8H,3-7,12H2,1-2H3
InChIKeyMCAVFODMFKUSJK-UHFFFAOYSA-N
XLogP-0.47
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(4-methylpiperazin-1-yl)imidazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(4-methylpiperazin-1-yl)imidazole-4-carboxylate (CID 83023244) is ethyl 5-amino-1-(4-methylpiperazin-1-yl)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(4-methylpiperazin-1-yl)imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(4-methylpiperazin-1-yl)imidazole-4-carboxylate is CCOC(=O)c1ncn(N2CCN(C)CC2)c1N.
What is the InChIKey of ethyl 5-amino-1-(4-methylpiperazin-1-yl)imidazole-4-carboxylate?
The InChIKey is MCAVFODMFKUSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2/c1-3-18-11(17)9-10(12)16(8-13-9)15-6-4-14(2)5-7-15/h8H,3-7,12H2,1-2H3.
What are the key properties of ethyl 5-amino-1-(4-methylpiperazin-1-yl)imidazole-4-carboxylate?
ethyl 5-amino-1-(4-methylpiperazin-1-yl)imidazole-4-carboxylate has a molecular weight of 253.31 g/mol, XLogP of -0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(4-methylpiperazin-1-yl)imidazole-4-carboxylate is sourced from PubChem (CID 83023244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).