2-N-[2-(4-aminophenyl)ethyl]-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenylpyrimidine-2,4-diamine

C23H23N7O — CID 44589649

IUPAC2-N-[2-(4-aminophenyl)ethyl]-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenylpyrimidine-2,4-diamine
SMILESNc1ccc(CCNc2ncc(-c3nnc(C4CC4)o3)c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C23H23N7O/c24-17-10-6-15(7-11-17)12-13-25-23-26-14-19(22-30-29-21(31-22)16-8-9-16)20(28-23)27-18-4-2-1-3-5-18/h1-7,10-11,14,16H,8-9,12-13,24H2,(H2,25,26,27,28)
InChIKeyXZJFJRSTHAEXOF-UHFFFAOYSA-N
MW413.49 g/mol
LogP4.38
Rot. Bonds8

About 2-N-[2-(4-aminophenyl)ethyl]-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenylpyrimidine-2,4-diamine

2-N-[2-(4-aminophenyl)ethyl]-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenylpyrimidine-2,4-diamine (PubChem CID 44589649) has the molecular formula C23H23N7O and a molecular weight of 413.49 g/mol. Its IUPAC name is 2-N-[2-(4-aminophenyl)ethyl]-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(4-aminophenyl)ethyl]-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenylpyrimidine-2,4-diamine
PubChem CID44589649
Molecular FormulaC23H23N7O
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name2-N-[2-(4-aminophenyl)ethyl]-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenylpyrimidine-2,4-diamine
SMILESNc1ccc(CCNc2ncc(-c3nnc(C4CC4)o3)c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C23H23N7O/c24-17-10-6-15(7-11-17)12-13-25-23-26-14-19(22-30-29-21(31-22)16-8-9-16)20(28-23)27-18-4-2-1-3-5-18/h1-7,10-11,14,16H,8-9,12-13,24H2,(H2,25,26,27,28)
InChIKeyXZJFJRSTHAEXOF-UHFFFAOYSA-N
XLogP4.38
TPSA114.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(4-aminophenyl)ethyl]-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-(4-aminophenyl)ethyl]-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenylpyrimidine-2,4-diamine (CID 44589649) is 2-N-[2-(4-aminophenyl)ethyl]-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(4-aminophenyl)ethyl]-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-(4-aminophenyl)ethyl]-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenylpyrimidine-2,4-diamine is Nc1ccc(CCNc2ncc(-c3nnc(C4CC4)o3)c(Nc3ccccc3)n2)cc1.
What is the InChIKey of 2-N-[2-(4-aminophenyl)ethyl]-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenylpyrimidine-2,4-diamine?
The InChIKey is XZJFJRSTHAEXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O/c24-17-10-6-15(7-11-17)12-13-25-23-26-14-19(22-30-29-21(31-22)16-8-9-16)20(28-23)27-18-4-2-1-3-5-18/h1-7,10-11,14,16H,8-9,12-13,24H2,(H2,25,26,27,28).
What are the key properties of 2-N-[2-(4-aminophenyl)ethyl]-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenylpyrimidine-2,4-diamine?
2-N-[2-(4-aminophenyl)ethyl]-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenylpyrimidine-2,4-diamine has a molecular weight of 413.49 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(4-aminophenyl)ethyl]-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 44589649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).