tert-butyl 4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C21H24N6O2 — CID 66744919

IUPACtert-butyl 4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cnc(N)c(-c3nc4ccccc4[nH]3)n2)CC1
InChIInChI=1S/C21H24N6O2/c1-21(2,3)29-20(28)27-10-8-13(9-11-27)16-12-23-18(22)17(24-16)19-25-14-6-4-5-7-15(14)26-19/h4-8,12H,9-11H2,1-3H3,(H2,22,23)(H,25,26)
InChIKeyYOAXQPBMTRVHRW-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.63
Rot. Bonds2

About tert-butyl 4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 66744919) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is tert-butyl 4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID66744919
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Nametert-butyl 4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cnc(N)c(-c3nc4ccccc4[nH]3)n2)CC1
InChIInChI=1S/C21H24N6O2/c1-21(2,3)29-20(28)27-10-8-13(9-11-27)16-12-23-18(22)17(24-16)19-25-14-6-4-5-7-15(14)26-19/h4-8,12H,9-11H2,1-3H3,(H2,22,23)(H,25,26)
InChIKeyYOAXQPBMTRVHRW-UHFFFAOYSA-N
XLogP3.63
TPSA110.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 66744919) is tert-butyl 4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cnc(N)c(-c3nc4ccccc4[nH]3)n2)CC1.
What is the InChIKey of tert-butyl 4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is YOAXQPBMTRVHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-21(2,3)29-20(28)27-10-8-13(9-11-27)16-12-23-18(22)17(24-16)19-25-14-6-4-5-7-15(14)26-19/h4-8,12H,9-11H2,1-3H3,(H2,22,23)(H,25,26).
What are the key properties of tert-butyl 4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 66744919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).