4-N,4-N-dimethyl-1-N-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]benzene-1,4-diamine

C20H18N6O — CID 91892621

IUPAC4-N,4-N-dimethyl-1-N-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]benzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2ncncc2-c2nc(-c3ccccc3)no2)cc1
InChIInChI=1S/C20H18N6O/c1-26(2)16-10-8-15(9-11-16)23-19-17(12-21-13-22-19)20-24-18(25-27-20)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,21,22,23)
InChIKeyCWWVZATZUPDDPK-UHFFFAOYSA-N
MW358.41 g/mol
LogP4.00
Rot. Bonds5

About 4-N,4-N-dimethyl-1-N-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]benzene-1,4-diamine

4-N,4-N-dimethyl-1-N-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]benzene-1,4-diamine (PubChem CID 91892621) has the molecular formula C20H18N6O and a molecular weight of 358.41 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-1-N-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-dimethyl-1-N-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]benzene-1,4-diamine
PubChem CID91892621
Molecular FormulaC20H18N6O
Molecular Weight358.41 g/mol
Exact Mass358.15
IUPAC Name4-N,4-N-dimethyl-1-N-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]benzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2ncncc2-c2nc(-c3ccccc3)no2)cc1
InChIInChI=1S/C20H18N6O/c1-26(2)16-10-8-15(9-11-16)23-19-17(12-21-13-22-19)20-24-18(25-27-20)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,21,22,23)
InChIKeyCWWVZATZUPDDPK-UHFFFAOYSA-N
XLogP4.00
TPSA79.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-1-N-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]benzene-1,4-diamine?
The IUPAC name of 4-N,4-N-dimethyl-1-N-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]benzene-1,4-diamine (CID 91892621) is 4-N,4-N-dimethyl-1-N-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N-dimethyl-1-N-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-dimethyl-1-N-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]benzene-1,4-diamine is CN(C)c1ccc(Nc2ncncc2-c2nc(-c3ccccc3)no2)cc1.
What is the InChIKey of 4-N,4-N-dimethyl-1-N-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]benzene-1,4-diamine?
The InChIKey is CWWVZATZUPDDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O/c1-26(2)16-10-8-15(9-11-16)23-19-17(12-21-13-22-19)20-24-18(25-27-20)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,21,22,23).
What are the key properties of 4-N,4-N-dimethyl-1-N-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]benzene-1,4-diamine?
4-N,4-N-dimethyl-1-N-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]benzene-1,4-diamine has a molecular weight of 358.41 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-1-N-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]benzene-1,4-diamine is sourced from PubChem (CID 91892621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).