tert-butyl 4-(N'-cyclopropylcarbamimidoyl)pyrazine-1-carboxylate

C13H20N4O2 — CID 150289622

IUPACtert-butyl 4-(N'-cyclopropylcarbamimidoyl)pyrazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CN(/C(N)=N/C2CC2)C=C1
InChIInChI=1S/C13H20N4O2/c1-13(2,3)19-12(18)17-8-6-16(7-9-17)11(14)15-10-4-5-10/h6-10H,4-5H2,1-3H3,(H2,14,15)
InChIKeyGHHSHDLCZHKRSR-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.96
Rot. Bonds1

About tert-butyl 4-(N'-cyclopropylcarbamimidoyl)pyrazine-1-carboxylate

tert-butyl 4-(N'-cyclopropylcarbamimidoyl)pyrazine-1-carboxylate (PubChem CID 150289622) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is tert-butyl 4-(N'-cyclopropylcarbamimidoyl)pyrazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(N'-cyclopropylcarbamimidoyl)pyrazine-1-carboxylate
PubChem CID150289622
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Nametert-butyl 4-(N'-cyclopropylcarbamimidoyl)pyrazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CN(/C(N)=N/C2CC2)C=C1
InChIInChI=1S/C13H20N4O2/c1-13(2,3)19-12(18)17-8-6-16(7-9-17)11(14)15-10-4-5-10/h6-10H,4-5H2,1-3H3,(H2,14,15)
InChIKeyGHHSHDLCZHKRSR-UHFFFAOYSA-N
XLogP1.96
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl 4-(N'-cyclopropylcarbamimidoyl)pyrazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]azetidine-1-carboxylate
CID 111911150
tert-butyl 4-[(1-amino-2-bromo-2-iminoethylidene)amino]piperidine-1-carboxylate
CID 177224054
tert-butyl 3-(diaminomethylideneamino)piperidine-1-carboxylate;hydrochloride
CID 67427139
tert-butyl 3-(1-aminoethylideneamino)-4-hydroxypiperidine-1-carboxylate
CID 178140697
ditert-butyl 2,3-dihydropyrrole-1,2-dicarboxylate
CID 76804679
ditert-butyl (2S)-2,3-dihydropyrrole-1,2-dicarboxylate
CID 11173242
tert-butyl 3-aminoazepine-1-carboxylate
CID 141121175
tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 129066561
tert-butyl 3-amino-2,3-dihydropyrrole-1-carboxylate
CID 155896869
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
ditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate
CID 101100448
tert-butyl (2R)-2-aminoazetidine-1-carboxylate
CID 25417768

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(N'-cyclopropylcarbamimidoyl)pyrazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(N'-cyclopropylcarbamimidoyl)pyrazine-1-carboxylate (CID 150289622) is tert-butyl 4-(N'-cyclopropylcarbamimidoyl)pyrazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(N'-cyclopropylcarbamimidoyl)pyrazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(N'-cyclopropylcarbamimidoyl)pyrazine-1-carboxylate is CC(C)(C)OC(=O)N1C=CN(/C(N)=N/C2CC2)C=C1.
What is the InChIKey of tert-butyl 4-(N'-cyclopropylcarbamimidoyl)pyrazine-1-carboxylate?
The InChIKey is GHHSHDLCZHKRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-13(2,3)19-12(18)17-8-6-16(7-9-17)11(14)15-10-4-5-10/h6-10H,4-5H2,1-3H3,(H2,14,15).
What are the key properties of tert-butyl 4-(N'-cyclopropylcarbamimidoyl)pyrazine-1-carboxylate?
tert-butyl 4-(N'-cyclopropylcarbamimidoyl)pyrazine-1-carboxylate has a molecular weight of 264.33 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(N'-cyclopropylcarbamimidoyl)pyrazine-1-carboxylate is sourced from PubChem (CID 150289622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).