N-[2-(cyclohexen-1-yl)ethyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine

C20H21N5O — CID 91624197

IUPACN-[2-(cyclohexen-1-yl)ethyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine
SMILESC1=C(CCNc2ncncc2-c2nc(-c3ccccc3)no2)CCCC1
InChIInChI=1S/C20H21N5O/c1-3-7-15(8-4-1)11-12-22-19-17(13-21-14-23-19)20-24-18(25-26-20)16-9-5-2-6-10-16/h2,5-7,9-10,13-14H,1,3-4,8,11-12H2,(H,21,22,23)
InChIKeyCHRRYMQSJDQOBM-UHFFFAOYSA-N
MW347.42 g/mol
LogP4.50
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine

N-[2-(cyclohexen-1-yl)ethyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine (PubChem CID 91624197) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine
PubChem CID91624197
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine
SMILESC1=C(CCNc2ncncc2-c2nc(-c3ccccc3)no2)CCCC1
InChIInChI=1S/C20H21N5O/c1-3-7-15(8-4-1)11-12-22-19-17(13-21-14-23-19)20-24-18(25-26-20)16-9-5-2-6-10-16/h2,5-7,9-10,13-14H,1,3-4,8,11-12H2,(H,21,22,23)
InChIKeyCHRRYMQSJDQOBM-UHFFFAOYSA-N
XLogP4.50
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine (CID 91624197) is N-[2-(cyclohexen-1-yl)ethyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine is C1=C(CCNc2ncncc2-c2nc(-c3ccccc3)no2)CCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine?
The InChIKey is CHRRYMQSJDQOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-3-7-15(8-4-1)11-12-22-19-17(13-21-14-23-19)20-24-18(25-26-20)16-9-5-2-6-10-16/h2,5-7,9-10,13-14H,1,3-4,8,11-12H2,(H,21,22,23).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine?
N-[2-(cyclohexen-1-yl)ethyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine has a molecular weight of 347.42 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 91624197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).