methyl 5-[2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentylamino]pyrimidin-4-yl]pentanoate

C20H29N5O3 — CID 166977505

IUPACmethyl 5-[2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentylamino]pyrimidin-4-yl]pentanoate
SMILESCOC(=O)CCCCc1ccnc(NCCCCCc2nc(C3CC3)no2)n1
InChIInChI=1S/C20H29N5O3/c1-27-18(26)9-5-4-7-16-12-14-22-20(23-16)21-13-6-2-3-8-17-24-19(25-28-17)15-10-11-15/h12,14-15H,2-11,13H2,1H3,(H,21,22,23)
InChIKeyAQRBLJVDIOFGFG-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.45
Rot. Bonds13

About methyl 5-[2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentylamino]pyrimidin-4-yl]pentanoate

methyl 5-[2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentylamino]pyrimidin-4-yl]pentanoate (PubChem CID 166977505) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is methyl 5-[2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentylamino]pyrimidin-4-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentylamino]pyrimidin-4-yl]pentanoate
PubChem CID166977505
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Namemethyl 5-[2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentylamino]pyrimidin-4-yl]pentanoate
SMILESCOC(=O)CCCCc1ccnc(NCCCCCc2nc(C3CC3)no2)n1
InChIInChI=1S/C20H29N5O3/c1-27-18(26)9-5-4-7-16-12-14-22-20(23-16)21-13-6-2-3-8-17-24-19(25-28-17)15-10-11-15/h12,14-15H,2-11,13H2,1H3,(H,21,22,23)
InChIKeyAQRBLJVDIOFGFG-UHFFFAOYSA-N
XLogP3.45
TPSA103.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 methyl 5-[2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentylamino]pyrimidin-4-yl]pentanoate?
The IUPAC name of methyl 5-[2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentylamino]pyrimidin-4-yl]pentanoate (CID 166977505) is methyl 5-[2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentylamino]pyrimidin-4-yl]pentanoate.
What is the SMILES notation for methyl 5-[2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentylamino]pyrimidin-4-yl]pentanoate?
The canonical SMILES for methyl 5-[2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentylamino]pyrimidin-4-yl]pentanoate is COC(=O)CCCCc1ccnc(NCCCCCc2nc(C3CC3)no2)n1.
What is the InChIKey of methyl 5-[2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentylamino]pyrimidin-4-yl]pentanoate?
The InChIKey is AQRBLJVDIOFGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-27-18(26)9-5-4-7-16-12-14-22-20(23-16)21-13-6-2-3-8-17-24-19(25-28-17)15-10-11-15/h12,14-15H,2-11,13H2,1H3,(H,21,22,23).
What are the key properties of methyl 5-[2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentylamino]pyrimidin-4-yl]pentanoate?
methyl 5-[2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentylamino]pyrimidin-4-yl]pentanoate has a molecular weight of 387.48 g/mol, XLogP of 3.45, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentylamino]pyrimidin-4-yl]pentanoate is sourced from PubChem (CID 166977505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).