methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]pyridine-3-carboxylate

C22H22N6O2 — CID 57335649

IUPACmethyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C
InChIInChI=1S/C22H22N6O2/c1-22(2,3)28-17-8-7-13(14-11-25-21(23)26-12-14)10-16(17)27-19(28)18-15(20(29)30-4)6-5-9-24-18/h5-12H,1-4H3,(H2,23,25,26)
InChIKeyOYOXDRLGJIXDMU-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.68
Rot. Bonds3

About methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]pyridine-3-carboxylate

methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]pyridine-3-carboxylate (PubChem CID 57335649) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]pyridine-3-carboxylate
PubChem CID57335649
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Namemethyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C
InChIInChI=1S/C22H22N6O2/c1-22(2,3)28-17-8-7-13(14-11-25-21(23)26-12-14)10-16(17)27-19(28)18-15(20(29)30-4)6-5-9-24-18/h5-12H,1-4H3,(H2,23,25,26)
InChIKeyOYOXDRLGJIXDMU-UHFFFAOYSA-N
XLogP3.68
TPSA108.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]pyridine-3-carboxylate (CID 57335649) is methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]pyridine-3-carboxylate is COC(=O)c1cccnc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C.
What is the InChIKey of methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]pyridine-3-carboxylate?
The InChIKey is OYOXDRLGJIXDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-22(2,3)28-17-8-7-13(14-11-25-21(23)26-12-14)10-16(17)27-19(28)18-15(20(29)30-4)6-5-9-24-18/h5-12H,1-4H3,(H2,23,25,26).
What are the key properties of methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]pyridine-3-carboxylate?
methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]pyridine-3-carboxylate has a molecular weight of 402.46 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 57335649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).