4-amino-5-[1-tert-butyl-2-[5-methoxy-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidine-2-carbaldehyde

C25H24N8O2 — CID 90097998

IUPAC4-amino-5-[1-tert-butyl-2-[5-methoxy-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidine-2-carbaldehyde
SMILESCOc1ccc(-n2cncn2)c(-c2nc3cc(-c4cnc(C=O)nc4N)ccc3n2C(C)(C)C)c1
InChIInChI=1S/C25H24N8O2/c1-25(2,3)33-21-7-5-15(18-11-28-22(12-34)31-23(18)26)9-19(21)30-24(33)17-10-16(35-4)6-8-20(17)32-14-27-13-29-32/h5-14H,1-4H3,(H2,26,28,31)
InChIKeyGJVKENOMHYGRAO-UHFFFAOYSA-N
MW468.52 g/mol
LogP3.90
Rot. Bonds5

About 4-amino-5-[1-tert-butyl-2-[5-methoxy-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidine-2-carbaldehyde

4-amino-5-[1-tert-butyl-2-[5-methoxy-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidine-2-carbaldehyde (PubChem CID 90097998) has the molecular formula C25H24N8O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is 4-amino-5-[1-tert-butyl-2-[5-methoxy-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidine-2-carbaldehyde.

Molecular Properties

Compound Name4-amino-5-[1-tert-butyl-2-[5-methoxy-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidine-2-carbaldehyde
PubChem CID90097998
Molecular FormulaC25H24N8O2
Molecular Weight468.52 g/mol
Exact Mass468.20
IUPAC Name4-amino-5-[1-tert-butyl-2-[5-methoxy-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidine-2-carbaldehyde
SMILESCOc1ccc(-n2cncn2)c(-c2nc3cc(-c4cnc(C=O)nc4N)ccc3n2C(C)(C)C)c1
InChIInChI=1S/C25H24N8O2/c1-25(2,3)33-21-7-5-15(18-11-28-22(12-34)31-23(18)26)9-19(21)30-24(33)17-10-16(35-4)6-8-20(17)32-14-27-13-29-32/h5-14H,1-4H3,(H2,26,28,31)
InChIKeyGJVKENOMHYGRAO-UHFFFAOYSA-N
XLogP3.90
TPSA126.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-[1-tert-butyl-2-[5-iodo-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine
CID 53239428
4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-(1,2,4-triazol-1-yl)benzaldehyde;5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine
CID 159906501
5-[1-tert-butyl-2-[3-fluoro-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine
CID 53237607
1-tert-butyl-2-[5-(1-methylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-N-pyrimidin-2-ylbenzimidazol-5-amine
CID 123424038
5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine
CID 52950603
3-methoxy-4-(1,2,4-triazol-1-yl)benzaldehyde
CID 84671353
1-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-3-pyridinyl]propan-1-one;5-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-6-(1,2,4-triazol-1-yl)pyridine-3-carbonitrile;5-[1-tert-butyl-2-[2-(3-methyl-1,2,4-triazol-1-yl)-3-pyridinyl]benzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(5-methyl-1,2,4-triazol-1-yl)-3-pyridinyl]benzimidazol-5-yl]pyrimidin-2-amine;methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-6-cyanopyridine-3-carboxylate;methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]pyridine-3-carboxylate
CID 161448485
4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-chloro-2-fluorobenzaldehyde;5-chloro-2-(3-methylpyrazol-1-yl)benzaldehyde;methane;5-methyl-2H-pyrrole
CID 158675749
5-[2-[2-(2-aminoethylideneamino)phenyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine
CID 123547788
4-methoxy-3-(1,2,4-triazol-1-yl)aniline
CID 82512225
4-methoxy-2-(2-methoxy-4-pyridinyl)benzaldehyde
CID 172649224
2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-5-fluoro-N-methylbenzamide
CID 57329500

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[1-tert-butyl-2-[5-methoxy-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidine-2-carbaldehyde?
The IUPAC name of 4-amino-5-[1-tert-butyl-2-[5-methoxy-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidine-2-carbaldehyde (CID 90097998) is 4-amino-5-[1-tert-butyl-2-[5-methoxy-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidine-2-carbaldehyde.
What is the SMILES notation for 4-amino-5-[1-tert-butyl-2-[5-methoxy-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidine-2-carbaldehyde?
The canonical SMILES for 4-amino-5-[1-tert-butyl-2-[5-methoxy-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidine-2-carbaldehyde is COc1ccc(-n2cncn2)c(-c2nc3cc(-c4cnc(C=O)nc4N)ccc3n2C(C)(C)C)c1.
What is the InChIKey of 4-amino-5-[1-tert-butyl-2-[5-methoxy-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidine-2-carbaldehyde?
The InChIKey is GJVKENOMHYGRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O2/c1-25(2,3)33-21-7-5-15(18-11-28-22(12-34)31-23(18)26)9-19(21)30-24(33)17-10-16(35-4)6-8-20(17)32-14-27-13-29-32/h5-14H,1-4H3,(H2,26,28,31).
What are the key properties of 4-amino-5-[1-tert-butyl-2-[5-methoxy-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidine-2-carbaldehyde?
4-amino-5-[1-tert-butyl-2-[5-methoxy-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidine-2-carbaldehyde has a molecular weight of 468.52 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[1-tert-butyl-2-[5-methoxy-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidine-2-carbaldehyde is sourced from PubChem (CID 90097998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).