5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one

C24H23N7O2 — CID 58541887

IUPAC5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one
SMILESCn1nc(-c2ccccc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)oc1=O
InChIInChI=1S/C24H23N7O2/c1-24(2,3)31-19-10-9-14(15-12-26-22(25)27-13-15)11-18(19)28-20(31)16-7-5-6-8-17(16)21-29-30(4)23(32)33-21/h5-13H,1-4H3,(H2,25,26,27)
InChIKeyPZKUMLFQQRUOMO-UHFFFAOYSA-N
MW441.50 g/mol
LogP3.85
Rot. Bonds3

About 5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one

5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one (PubChem CID 58541887) has the molecular formula C24H23N7O2 and a molecular weight of 441.50 g/mol. Its IUPAC name is 5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one
PubChem CID58541887
Molecular FormulaC24H23N7O2
Molecular Weight441.50 g/mol
Exact Mass441.19
IUPAC Name5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one
SMILESCn1nc(-c2ccccc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)oc1=O
InChIInChI=1S/C24H23N7O2/c1-24(2,3)31-19-10-9-14(15-12-26-22(25)27-13-15)11-18(19)28-20(31)16-7-5-6-8-17(16)21-29-30(4)23(32)33-21/h5-13H,1-4H3,(H2,25,26,27)
InChIKeyPZKUMLFQQRUOMO-UHFFFAOYSA-N
XLogP3.85
TPSA117.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one (CID 58541887) is 5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one is Cn1nc(-c2ccccc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)oc1=O.
What is the InChIKey of 5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one?
The InChIKey is PZKUMLFQQRUOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O2/c1-24(2,3)31-19-10-9-14(15-12-26-22(25)27-13-15)11-18(19)28-20(31)16-7-5-6-8-17(16)21-29-30(4)23(32)33-21/h5-13H,1-4H3,(H2,25,26,27).
What are the key properties of 5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one?
5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one has a molecular weight of 441.50 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 58541887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).