6-methoxy-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylpyrimidin-4-amine

C19H14N6O4 — CID 10810406

IUPAC6-methoxy-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylpyrimidin-4-amine
SMILESCOc1nc(-c2ccccc2)nc(N)c1-c1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C19H14N6O4/c1-28-18-14(15(20)21-16(22-18)11-6-3-2-4-7-11)19-23-17(24-29-19)12-8-5-9-13(10-12)25(26)27/h2-10H,1H3,(H2,20,21,22)
InChIKeyMYHDDLKHCAIJFS-UHFFFAOYSA-N
MW390.36 g/mol
LogP3.36
Rot. Bonds5

About 6-methoxy-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylpyrimidin-4-amine

6-methoxy-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylpyrimidin-4-amine (PubChem CID 10810406) has the molecular formula C19H14N6O4 and a molecular weight of 390.36 g/mol. Its IUPAC name is 6-methoxy-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylpyrimidin-4-amine.

Molecular Properties

Compound Name6-methoxy-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylpyrimidin-4-amine
PubChem CID10810406
Molecular FormulaC19H14N6O4
Molecular Weight390.36 g/mol
Exact Mass390.11
IUPAC Name6-methoxy-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylpyrimidin-4-amine
SMILESCOc1nc(-c2ccccc2)nc(N)c1-c1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C19H14N6O4/c1-28-18-14(15(20)21-16(22-18)11-6-3-2-4-7-11)19-23-17(24-29-19)12-8-5-9-13(10-12)25(26)27/h2-10H,1H3,(H2,20,21,22)
InChIKeyMYHDDLKHCAIJFS-UHFFFAOYSA-N
XLogP3.36
TPSA143.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylpyrimidin-4-amine?
The IUPAC name of 6-methoxy-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylpyrimidin-4-amine (CID 10810406) is 6-methoxy-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylpyrimidin-4-amine.
What is the SMILES notation for 6-methoxy-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylpyrimidin-4-amine?
The canonical SMILES for 6-methoxy-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylpyrimidin-4-amine is COc1nc(-c2ccccc2)nc(N)c1-c1nc(-c2cccc([N+](=O)[O-])c2)no1.
What is the InChIKey of 6-methoxy-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylpyrimidin-4-amine?
The InChIKey is MYHDDLKHCAIJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O4/c1-28-18-14(15(20)21-16(22-18)11-6-3-2-4-7-11)19-23-17(24-29-19)12-8-5-9-13(10-12)25(26)27/h2-10H,1H3,(H2,20,21,22).
What are the key properties of 6-methoxy-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylpyrimidin-4-amine?
6-methoxy-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylpyrimidin-4-amine has a molecular weight of 390.36 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylpyrimidin-4-amine is sourced from PubChem (CID 10810406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).