5-[1-tert-butyl-2-[2-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine

C24H22N6S — CID 53236255

IUPAC5-[1-tert-butyl-2-[2-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine
SMILESCC(C)(C)n1c(-c2ccccc2-c2nccs2)nc2cc(-c3cnc(N)nc3)ccc21
InChIInChI=1S/C24H22N6S/c1-24(2,3)30-20-9-8-15(16-13-27-23(25)28-14-16)12-19(20)29-21(30)17-6-4-5-7-18(17)22-26-10-11-31-22/h4-14H,1-3H3,(H2,25,27,28)
InChIKeyVXMBJZMOWDMJSC-UHFFFAOYSA-N
MW426.55 g/mol
LogP5.62
Rot. Bonds3

About 5-[1-tert-butyl-2-[2-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine

5-[1-tert-butyl-2-[2-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine (PubChem CID 53236255) has the molecular formula C24H22N6S and a molecular weight of 426.55 g/mol. Its IUPAC name is 5-[1-tert-butyl-2-[2-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[1-tert-butyl-2-[2-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine
PubChem CID53236255
Molecular FormulaC24H22N6S
Molecular Weight426.55 g/mol
Exact Mass426.16
IUPAC Name5-[1-tert-butyl-2-[2-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine
SMILESCC(C)(C)n1c(-c2ccccc2-c2nccs2)nc2cc(-c3cnc(N)nc3)ccc21
InChIInChI=1S/C24H22N6S/c1-24(2,3)30-20-9-8-15(16-13-27-23(25)28-14-16)12-19(20)29-21(30)17-6-4-5-7-18(17)22-26-10-11-31-22/h4-14H,1-3H3,(H2,25,27,28)
InChIKeyVXMBJZMOWDMJSC-UHFFFAOYSA-N
XLogP5.62
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-tert-butyl-2-[2-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine?
The IUPAC name of 5-[1-tert-butyl-2-[2-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine (CID 53236255) is 5-[1-tert-butyl-2-[2-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[1-tert-butyl-2-[2-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[1-tert-butyl-2-[2-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine is CC(C)(C)n1c(-c2ccccc2-c2nccs2)nc2cc(-c3cnc(N)nc3)ccc21.
What is the InChIKey of 5-[1-tert-butyl-2-[2-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine?
The InChIKey is VXMBJZMOWDMJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6S/c1-24(2,3)30-20-9-8-15(16-13-27-23(25)28-14-16)12-19(20)29-21(30)17-6-4-5-7-18(17)22-26-10-11-31-22/h4-14H,1-3H3,(H2,25,27,28).
What are the key properties of 5-[1-tert-butyl-2-[2-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine?
5-[1-tert-butyl-2-[2-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine has a molecular weight of 426.55 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-tert-butyl-2-[2-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 53236255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).