methyl 5-amino-1-[3-(tert-butylamino)-3-oxopropyl]imidazole-4-carboxylate

C12H20N4O3 — CID 103546039

IUPACmethyl 5-amino-1-[3-(tert-butylamino)-3-oxopropyl]imidazole-4-carboxylate
SMILESCOC(=O)c1ncn(CCC(=O)NC(C)(C)C)c1N
InChIInChI=1S/C12H20N4O3/c1-12(2,3)15-8(17)5-6-16-7-14-9(10(16)13)11(18)19-4/h7H,5-6,13H2,1-4H3,(H,15,17)
InChIKeySVFNXXXLFQSZBS-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.56
Rot. Bonds4

About methyl 5-amino-1-[3-(tert-butylamino)-3-oxopropyl]imidazole-4-carboxylate

methyl 5-amino-1-[3-(tert-butylamino)-3-oxopropyl]imidazole-4-carboxylate (PubChem CID 103546039) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is methyl 5-amino-1-[3-(tert-butylamino)-3-oxopropyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-[3-(tert-butylamino)-3-oxopropyl]imidazole-4-carboxylate
PubChem CID103546039
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Namemethyl 5-amino-1-[3-(tert-butylamino)-3-oxopropyl]imidazole-4-carboxylate
SMILESCOC(=O)c1ncn(CCC(=O)NC(C)(C)C)c1N
InChIInChI=1S/C12H20N4O3/c1-12(2,3)15-8(17)5-6-16-7-14-9(10(16)13)11(18)19-4/h7H,5-6,13H2,1-4H3,(H,15,17)
InChIKeySVFNXXXLFQSZBS-UHFFFAOYSA-N
XLogP0.56
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-amino-1-pent-3-ynylimidazole-4-carboxylate
CID 103546247
ethyl 5-amino-1-[3-(cyclopropylamino)-3-oxopropyl]imidazole-4-carboxylate
CID 79401168
methyl 5-amino-1-[2-(1,3-thiazol-2-yl)ethyl]imidazole-4-carboxylate
CID 103545450
methyl 5-amino-1-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxylate
CID 103544587
methyl 5-amino-1-[2-(2-methylphenyl)ethyl]imidazole-4-carboxylate
CID 103545766
methyl 5-amino-1-[2-(2,2-difluoroethoxy)ethyl]imidazole-4-carboxylate
CID 114128436
methyl 5-amino-1-(2-ethoxy-2-oxoethyl)imidazole-4-carboxylate
CID 103544849
methyl 5-amino-1-(2,3-dimethylbutyl)imidazole-4-carboxylate
CID 103545613
methyl 4-amino-1-[2-(tert-butylamino)-2-oxoethyl]pyrazole-3-carboxylate
CID 107344720
methyl 5-amino-1-[(2-methylcyclopropyl)methyl]imidazole-4-carboxylate
CID 103546094
methyl 5-amino-1-[2-(3-fluorophenyl)ethyl]imidazole-4-carboxylate
CID 103544802
N-tert-butyl-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 6458777

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-[3-(tert-butylamino)-3-oxopropyl]imidazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-[3-(tert-butylamino)-3-oxopropyl]imidazole-4-carboxylate (CID 103546039) is methyl 5-amino-1-[3-(tert-butylamino)-3-oxopropyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-[3-(tert-butylamino)-3-oxopropyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-[3-(tert-butylamino)-3-oxopropyl]imidazole-4-carboxylate is COC(=O)c1ncn(CCC(=O)NC(C)(C)C)c1N.
What is the InChIKey of methyl 5-amino-1-[3-(tert-butylamino)-3-oxopropyl]imidazole-4-carboxylate?
The InChIKey is SVFNXXXLFQSZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-12(2,3)15-8(17)5-6-16-7-14-9(10(16)13)11(18)19-4/h7H,5-6,13H2,1-4H3,(H,15,17).
What are the key properties of methyl 5-amino-1-[3-(tert-butylamino)-3-oxopropyl]imidazole-4-carboxylate?
methyl 5-amino-1-[3-(tert-butylamino)-3-oxopropyl]imidazole-4-carboxylate has a molecular weight of 268.32 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-[3-(tert-butylamino)-3-oxopropyl]imidazole-4-carboxylate is sourced from PubChem (CID 103546039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).