ethyl 2-[1-cyclobutyl-6-(5-methyltetrazol-1-yl)benzimidazol-2-yl]-5-ethoxy-1-methyl-6-oxopyrimidine-4-carboxylate

C23H26N8O4 — CID 170645960

IUPACethyl 2-[1-cyclobutyl-6-(5-methyltetrazol-1-yl)benzimidazol-2-yl]-5-ethoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2nc3ccc(-n4nnnc4C)cc3n2C2CCC2)n(C)c(=O)c1OCC
InChIInChI=1S/C23H26N8O4/c1-5-34-19-18(23(33)35-6-2)25-20(29(4)22(19)32)21-24-16-11-10-15(31-13(3)26-27-28-31)12-17(16)30(21)14-8-7-9-14/h10-12,14H,5-9H2,1-4H3
InChIKeyFREWLNFAFXAYRC-UHFFFAOYSA-N
MW478.51 g/mol
LogP2.38
Rot. Bonds7

About ethyl 2-[1-cyclobutyl-6-(5-methyltetrazol-1-yl)benzimidazol-2-yl]-5-ethoxy-1-methyl-6-oxopyrimidine-4-carboxylate

ethyl 2-[1-cyclobutyl-6-(5-methyltetrazol-1-yl)benzimidazol-2-yl]-5-ethoxy-1-methyl-6-oxopyrimidine-4-carboxylate (PubChem CID 170645960) has the molecular formula C23H26N8O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is ethyl 2-[1-cyclobutyl-6-(5-methyltetrazol-1-yl)benzimidazol-2-yl]-5-ethoxy-1-methyl-6-oxopyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-cyclobutyl-6-(5-methyltetrazol-1-yl)benzimidazol-2-yl]-5-ethoxy-1-methyl-6-oxopyrimidine-4-carboxylate
PubChem CID170645960
Molecular FormulaC23H26N8O4
Molecular Weight478.51 g/mol
Exact Mass478.21
IUPAC Nameethyl 2-[1-cyclobutyl-6-(5-methyltetrazol-1-yl)benzimidazol-2-yl]-5-ethoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2nc3ccc(-n4nnnc4C)cc3n2C2CCC2)n(C)c(=O)c1OCC
InChIInChI=1S/C23H26N8O4/c1-5-34-19-18(23(33)35-6-2)25-20(29(4)22(19)32)21-24-16-11-10-15(31-13(3)26-27-28-31)12-17(16)30(21)14-8-7-9-14/h10-12,14H,5-9H2,1-4H3
InChIKeyFREWLNFAFXAYRC-UHFFFAOYSA-N
XLogP2.38
TPSA131.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-cyclobutyl-6-(5-methyltetrazol-1-yl)benzimidazol-2-yl]-5-ethoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-[1-cyclobutyl-6-(5-methyltetrazol-1-yl)benzimidazol-2-yl]-5-ethoxy-1-methyl-6-oxopyrimidine-4-carboxylate (CID 170645960) is ethyl 2-[1-cyclobutyl-6-(5-methyltetrazol-1-yl)benzimidazol-2-yl]-5-ethoxy-1-methyl-6-oxopyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[1-cyclobutyl-6-(5-methyltetrazol-1-yl)benzimidazol-2-yl]-5-ethoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-[1-cyclobutyl-6-(5-methyltetrazol-1-yl)benzimidazol-2-yl]-5-ethoxy-1-methyl-6-oxopyrimidine-4-carboxylate is CCOC(=O)c1nc(-c2nc3ccc(-n4nnnc4C)cc3n2C2CCC2)n(C)c(=O)c1OCC.
What is the InChIKey of ethyl 2-[1-cyclobutyl-6-(5-methyltetrazol-1-yl)benzimidazol-2-yl]-5-ethoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The InChIKey is FREWLNFAFXAYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O4/c1-5-34-19-18(23(33)35-6-2)25-20(29(4)22(19)32)21-24-16-11-10-15(31-13(3)26-27-28-31)12-17(16)30(21)14-8-7-9-14/h10-12,14H,5-9H2,1-4H3.
What are the key properties of ethyl 2-[1-cyclobutyl-6-(5-methyltetrazol-1-yl)benzimidazol-2-yl]-5-ethoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
ethyl 2-[1-cyclobutyl-6-(5-methyltetrazol-1-yl)benzimidazol-2-yl]-5-ethoxy-1-methyl-6-oxopyrimidine-4-carboxylate has a molecular weight of 478.51 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-cyclobutyl-6-(5-methyltetrazol-1-yl)benzimidazol-2-yl]-5-ethoxy-1-methyl-6-oxopyrimidine-4-carboxylate is sourced from PubChem (CID 170645960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).