4-[2-[[4-anilino-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]ethyl]phenol

C23H22N6O2 — CID 44589648

IUPAC4-[2-[[4-anilino-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2ncc(-c3nnc(C4CC4)o3)c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C23H22N6O2/c30-18-10-6-15(7-11-18)12-13-24-23-25-14-19(22-29-28-21(31-22)16-8-9-16)20(27-23)26-17-4-2-1-3-5-17/h1-7,10-11,14,16,30H,8-9,12-13H2,(H2,24,25,26,27)
InChIKeyFYQLWMYOHUUHHU-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.51
Rot. Bonds8

About 4-[2-[[4-anilino-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]ethyl]phenol

4-[2-[[4-anilino-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]ethyl]phenol (PubChem CID 44589648) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 4-[2-[[4-anilino-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[4-anilino-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]ethyl]phenol
PubChem CID44589648
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name4-[2-[[4-anilino-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2ncc(-c3nnc(C4CC4)o3)c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C23H22N6O2/c30-18-10-6-15(7-11-18)12-13-24-23-25-14-19(22-29-28-21(31-22)16-8-9-16)20(27-23)26-17-4-2-1-3-5-17/h1-7,10-11,14,16,30H,8-9,12-13H2,(H2,24,25,26,27)
InChIKeyFYQLWMYOHUUHHU-UHFFFAOYSA-N
XLogP4.51
TPSA108.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[2-[[4-anilino-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]ethyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-anilino-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[4-anilino-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]ethyl]phenol (CID 44589648) is 4-[2-[[4-anilino-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[4-anilino-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[4-anilino-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]ethyl]phenol is Oc1ccc(CCNc2ncc(-c3nnc(C4CC4)o3)c(Nc3ccccc3)n2)cc1.
What is the InChIKey of 4-[2-[[4-anilino-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]ethyl]phenol?
The InChIKey is FYQLWMYOHUUHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c30-18-10-6-15(7-11-18)12-13-24-23-25-14-19(22-29-28-21(31-22)16-8-9-16)20(27-23)26-17-4-2-1-3-5-17/h1-7,10-11,14,16,30H,8-9,12-13H2,(H2,24,25,26,27).
What are the key properties of 4-[2-[[4-anilino-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]ethyl]phenol?
4-[2-[[4-anilino-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]ethyl]phenol has a molecular weight of 414.47 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-anilino-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 44589648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).