6-[2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentylamino]pyrimidin-4-yl]-2-methylhexan-2-ol

C21H33N5O2 — CID 166977383

IUPAC6-[2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentylamino]pyrimidin-4-yl]-2-methylhexan-2-ol
SMILESCC(C)(O)CCCCc1ccnc(NCCCCCc2nc(C3CC3)no2)n1
InChIInChI=1S/C21H33N5O2/c1-21(2,27)13-6-5-8-17-12-15-23-20(24-17)22-14-7-3-4-9-18-25-19(26-28-18)16-10-11-16/h12,15-16,27H,3-11,13-14H2,1-2H3,(H,22,23,24)
InChIKeyGZEPGPHSGRIYKG-UHFFFAOYSA-N
MW387.53 g/mol
LogP4.05
Rot. Bonds13

About 6-[2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentylamino]pyrimidin-4-yl]-2-methylhexan-2-ol

6-[2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentylamino]pyrimidin-4-yl]-2-methylhexan-2-ol (PubChem CID 166977383) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 6-[2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentylamino]pyrimidin-4-yl]-2-methylhexan-2-ol.

Molecular Properties

Compound Name6-[2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentylamino]pyrimidin-4-yl]-2-methylhexan-2-ol
PubChem CID166977383
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name6-[2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentylamino]pyrimidin-4-yl]-2-methylhexan-2-ol
SMILESCC(C)(O)CCCCc1ccnc(NCCCCCc2nc(C3CC3)no2)n1
InChIInChI=1S/C21H33N5O2/c1-21(2,27)13-6-5-8-17-12-15-23-20(24-17)22-14-7-3-4-9-18-25-19(26-28-18)16-10-11-16/h12,15-16,27H,3-11,13-14H2,1-2H3,(H,22,23,24)
InChIKeyGZEPGPHSGRIYKG-UHFFFAOYSA-N
XLogP4.05
TPSA96.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.05
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 6-[2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentylamino]pyrimidin-4-yl]-2-methylhexan-2-ol?
The IUPAC name of 6-[2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentylamino]pyrimidin-4-yl]-2-methylhexan-2-ol (CID 166977383) is 6-[2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentylamino]pyrimidin-4-yl]-2-methylhexan-2-ol.
What is the SMILES notation for 6-[2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentylamino]pyrimidin-4-yl]-2-methylhexan-2-ol?
The canonical SMILES for 6-[2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentylamino]pyrimidin-4-yl]-2-methylhexan-2-ol is CC(C)(O)CCCCc1ccnc(NCCCCCc2nc(C3CC3)no2)n1.
What is the InChIKey of 6-[2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentylamino]pyrimidin-4-yl]-2-methylhexan-2-ol?
The InChIKey is GZEPGPHSGRIYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-21(2,27)13-6-5-8-17-12-15-23-20(24-17)22-14-7-3-4-9-18-25-19(26-28-18)16-10-11-16/h12,15-16,27H,3-11,13-14H2,1-2H3,(H,22,23,24).
What are the key properties of 6-[2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentylamino]pyrimidin-4-yl]-2-methylhexan-2-ol?
6-[2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentylamino]pyrimidin-4-yl]-2-methylhexan-2-ol has a molecular weight of 387.53 g/mol, XLogP of 4.05, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentylamino]pyrimidin-4-yl]-2-methylhexan-2-ol is sourced from PubChem (CID 166977383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).