5-[4-(1-aminocyclobutyl)phenyl]-N-(2-methoxyethyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

C24H26N6O — CID 56602593

IUPAC5-[4-(1-aminocyclobutyl)phenyl]-N-(2-methoxyethyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCOCCNc1nc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)cn2n1
InChIInChI=1S/C24H26N6O/c1-31-15-14-26-22-28-23-27-21(18-8-10-19(11-9-18)24(25)12-5-13-24)20(16-30(23)29-22)17-6-3-2-4-7-17/h2-4,6-11,16H,5,12-15,25H2,1H3,(H,26,29)
InChIKeyVDKNUAWGZGHGAU-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.85
Rot. Bonds7

About 5-[4-(1-aminocyclobutyl)phenyl]-N-(2-methoxyethyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

5-[4-(1-aminocyclobutyl)phenyl]-N-(2-methoxyethyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 56602593) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is 5-[4-(1-aminocyclobutyl)phenyl]-N-(2-methoxyethyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-(1-aminocyclobutyl)phenyl]-N-(2-methoxyethyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID56602593
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name5-[4-(1-aminocyclobutyl)phenyl]-N-(2-methoxyethyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCOCCNc1nc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)cn2n1
InChIInChI=1S/C24H26N6O/c1-31-15-14-26-22-28-23-27-21(18-8-10-19(11-9-18)24(25)12-5-13-24)20(16-30(23)29-22)17-6-3-2-4-7-17/h2-4,6-11,16H,5,12-15,25H2,1H3,(H,26,29)
InChIKeyVDKNUAWGZGHGAU-UHFFFAOYSA-N
XLogP3.85
TPSA90.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-aminocyclobutyl)phenyl]-N-(2-methoxyethyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 5-[4-(1-aminocyclobutyl)phenyl]-N-(2-methoxyethyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (CID 56602593) is 5-[4-(1-aminocyclobutyl)phenyl]-N-(2-methoxyethyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-(1-aminocyclobutyl)phenyl]-N-(2-methoxyethyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 5-[4-(1-aminocyclobutyl)phenyl]-N-(2-methoxyethyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is COCCNc1nc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)cn2n1.
What is the InChIKey of 5-[4-(1-aminocyclobutyl)phenyl]-N-(2-methoxyethyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is VDKNUAWGZGHGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c1-31-15-14-26-22-28-23-27-21(18-8-10-19(11-9-18)24(25)12-5-13-24)20(16-30(23)29-22)17-6-3-2-4-7-17/h2-4,6-11,16H,5,12-15,25H2,1H3,(H,26,29).
What are the key properties of 5-[4-(1-aminocyclobutyl)phenyl]-N-(2-methoxyethyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
5-[4-(1-aminocyclobutyl)phenyl]-N-(2-methoxyethyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 414.51 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-aminocyclobutyl)phenyl]-N-(2-methoxyethyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 56602593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).