5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3-phenylpropyl)pyrimidin-4-amine

C21H19N5O — CID 91892570

IUPAC5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3-phenylpropyl)pyrimidin-4-amine
SMILESc1ccc(CCCNc2ncncc2-c2nc(-c3ccccc3)no2)cc1
InChIInChI=1S/C21H19N5O/c1-3-8-16(9-4-1)10-7-13-23-20-18(14-22-15-24-20)21-25-19(26-27-21)17-11-5-2-6-12-17/h1-6,8-9,11-12,14-15H,7,10,13H2,(H,22,23,24)
InChIKeyOTPKYQYRAIWIPL-UHFFFAOYSA-N
MW357.42 g/mol
LogP4.24
Rot. Bonds7

About 5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3-phenylpropyl)pyrimidin-4-amine

5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3-phenylpropyl)pyrimidin-4-amine (PubChem CID 91892570) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3-phenylpropyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3-phenylpropyl)pyrimidin-4-amine
PubChem CID91892570
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3-phenylpropyl)pyrimidin-4-amine
SMILESc1ccc(CCCNc2ncncc2-c2nc(-c3ccccc3)no2)cc1
InChIInChI=1S/C21H19N5O/c1-3-8-16(9-4-1)10-7-13-23-20-18(14-22-15-24-20)21-25-19(26-27-21)17-11-5-2-6-12-17/h1-6,8-9,11-12,14-15H,7,10,13H2,(H,22,23,24)
InChIKeyOTPKYQYRAIWIPL-UHFFFAOYSA-N
XLogP4.24
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3-phenylpropyl)pyrimidin-4-amine?
The IUPAC name of 5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3-phenylpropyl)pyrimidin-4-amine (CID 91892570) is 5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3-phenylpropyl)pyrimidin-4-amine.
What is the SMILES notation for 5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3-phenylpropyl)pyrimidin-4-amine?
The canonical SMILES for 5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3-phenylpropyl)pyrimidin-4-amine is c1ccc(CCCNc2ncncc2-c2nc(-c3ccccc3)no2)cc1.
What is the InChIKey of 5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3-phenylpropyl)pyrimidin-4-amine?
The InChIKey is OTPKYQYRAIWIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c1-3-8-16(9-4-1)10-7-13-23-20-18(14-22-15-24-20)21-25-19(26-27-21)17-11-5-2-6-12-17/h1-6,8-9,11-12,14-15H,7,10,13H2,(H,22,23,24).
What are the key properties of 5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3-phenylpropyl)pyrimidin-4-amine?
5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3-phenylpropyl)pyrimidin-4-amine has a molecular weight of 357.42 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3-phenylpropyl)pyrimidin-4-amine is sourced from PubChem (CID 91892570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).