N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-3-(2-cyclopropyloxypyrimidin-4-yl)aniline;ethene

C25H31N5O2 — CID 154682979

IUPACN-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-3-(2-cyclopropyloxypyrimidin-4-yl)aniline;ethene
SMILESC=C.c1cc(NCCCCCc2nc(C3CC3)no2)cc(-c2ccnc(OC3CC3)n2)c1
InChIInChI=1S/C23H27N5O2.C2H4/c1(2-7-21-27-22(28-30-21)16-8-9-16)3-13-24-18-6-4-5-17(15-18)20-12-14-25-23(26-20)29-19-10-11-19;1-2/h4-6,12,14-16,19,24H,1-3,7-11,13H2;1-2H2
InChIKeySVRDURKAJNJXGK-UHFFFAOYSA-N
MW433.56 g/mol
LogP5.57
Rot. Bonds11

About N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-3-(2-cyclopropyloxypyrimidin-4-yl)aniline;ethene

N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-3-(2-cyclopropyloxypyrimidin-4-yl)aniline;ethene (PubChem CID 154682979) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-3-(2-cyclopropyloxypyrimidin-4-yl)aniline;ethene.

Molecular Properties

Compound NameN-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-3-(2-cyclopropyloxypyrimidin-4-yl)aniline;ethene
PubChem CID154682979
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC NameN-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-3-(2-cyclopropyloxypyrimidin-4-yl)aniline;ethene
SMILESC=C.c1cc(NCCCCCc2nc(C3CC3)no2)cc(-c2ccnc(OC3CC3)n2)c1
InChIInChI=1S/C23H27N5O2.C2H4/c1(2-7-21-27-22(28-30-21)16-8-9-16)3-13-24-18-6-4-5-17(15-18)20-12-14-25-23(26-20)29-19-10-11-19;1-2/h4-6,12,14-16,19,24H,1-3,7-11,13H2;1-2H2
InChIKeySVRDURKAJNJXGK-UHFFFAOYSA-N
XLogP5.57
TPSA85.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-3-(2-cyclopropyloxypyrimidin-4-yl)aniline;ethene?
The IUPAC name of N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-3-(2-cyclopropyloxypyrimidin-4-yl)aniline;ethene (CID 154682979) is N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-3-(2-cyclopropyloxypyrimidin-4-yl)aniline;ethene.
What is the SMILES notation for N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-3-(2-cyclopropyloxypyrimidin-4-yl)aniline;ethene?
The canonical SMILES for N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-3-(2-cyclopropyloxypyrimidin-4-yl)aniline;ethene is C=C.c1cc(NCCCCCc2nc(C3CC3)no2)cc(-c2ccnc(OC3CC3)n2)c1.
What is the InChIKey of N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-3-(2-cyclopropyloxypyrimidin-4-yl)aniline;ethene?
The InChIKey is SVRDURKAJNJXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2.C2H4/c1(2-7-21-27-22(28-30-21)16-8-9-16)3-13-24-18-6-4-5-17(15-18)20-12-14-25-23(26-20)29-19-10-11-19;1-2/h4-6,12,14-16,19,24H,1-3,7-11,13H2;1-2H2.
What are the key properties of N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-3-(2-cyclopropyloxypyrimidin-4-yl)aniline;ethene?
N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-3-(2-cyclopropyloxypyrimidin-4-yl)aniline;ethene has a molecular weight of 433.56 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-3-(2-cyclopropyloxypyrimidin-4-yl)aniline;ethene is sourced from PubChem (CID 154682979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).