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

C22H21N7O2 — CID 44589532

IUPAC5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-N-[2-(1-oxidopyridin-1-ium-4-yl)ethyl]-4-N-phenylpyrimidine-2,4-diamine
SMILES[O-][n+]1ccc(CCNc2ncc(-c3nnc(C4CC4)o3)c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C22H21N7O2/c30-29-12-9-15(10-13-29)8-11-23-22-24-14-18(21-28-27-20(31-21)16-6-7-16)19(26-22)25-17-4-2-1-3-5-17/h1-5,9-10,12-14,16H,6-8,11H2,(H2,23,24,25,26)
InChIKeyPLNIQCQEEPBXGY-UHFFFAOYSA-N
MW415.46 g/mol
LogP3.44
Rot. Bonds8

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

5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-N-[2-(1-oxidopyridin-1-ium-4-yl)ethyl]-4-N-phenylpyrimidine-2,4-diamine (PubChem CID 44589532) has the molecular formula C22H21N7O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-N-[2-(1-oxidopyridin-1-ium-4-yl)ethyl]-4-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-N-[2-(1-oxidopyridin-1-ium-4-yl)ethyl]-4-N-phenylpyrimidine-2,4-diamine
PubChem CID44589532
Molecular FormulaC22H21N7O2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-N-[2-(1-oxidopyridin-1-ium-4-yl)ethyl]-4-N-phenylpyrimidine-2,4-diamine
SMILES[O-][n+]1ccc(CCNc2ncc(-c3nnc(C4CC4)o3)c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C22H21N7O2/c30-29-12-9-15(10-13-29)8-11-23-22-24-14-18(21-28-27-20(31-21)16-6-7-16)19(26-22)25-17-4-2-1-3-5-17/h1-5,9-10,12-14,16H,6-8,11H2,(H2,23,24,25,26)
InChIKeyPLNIQCQEEPBXGY-UHFFFAOYSA-N
XLogP3.44
TPSA115.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-N-[2-(1-oxidopyridin-1-ium-4-yl)ethyl]-4-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-N-[2-(1-oxidopyridin-1-ium-4-yl)ethyl]-4-N-phenylpyrimidine-2,4-diamine (CID 44589532) is 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-N-[2-(1-oxidopyridin-1-ium-4-yl)ethyl]-4-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-N-[2-(1-oxidopyridin-1-ium-4-yl)ethyl]-4-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-N-[2-(1-oxidopyridin-1-ium-4-yl)ethyl]-4-N-phenylpyrimidine-2,4-diamine is [O-][n+]1ccc(CCNc2ncc(-c3nnc(C4CC4)o3)c(Nc3ccccc3)n2)cc1.
What is the InChIKey of 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-N-[2-(1-oxidopyridin-1-ium-4-yl)ethyl]-4-N-phenylpyrimidine-2,4-diamine?
The InChIKey is PLNIQCQEEPBXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O2/c30-29-12-9-15(10-13-29)8-11-23-22-24-14-18(21-28-27-20(31-21)16-6-7-16)19(26-22)25-17-4-2-1-3-5-17/h1-5,9-10,12-14,16H,6-8,11H2,(H2,23,24,25,26).
What are the key properties of 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-N-[2-(1-oxidopyridin-1-ium-4-yl)ethyl]-4-N-phenylpyrimidine-2,4-diamine?
5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-N-[2-(1-oxidopyridin-1-ium-4-yl)ethyl]-4-N-phenylpyrimidine-2,4-diamine has a molecular weight of 415.46 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-N-[2-(1-oxidopyridin-1-ium-4-yl)ethyl]-4-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 44589532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).