N-[4-(3,5-dimethylphenoxy)phenyl]-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

C25H20N4O2 — CID 163322745

IUPACN-[4-(3,5-dimethylphenoxy)phenyl]-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
SMILESCc1cc(C)cc(Oc2ccc(Nc3ncnc4onc(-c5ccccc5)c34)cc2)c1
InChIInChI=1S/C25H20N4O2/c1-16-12-17(2)14-21(13-16)30-20-10-8-19(9-11-20)28-24-22-23(18-6-4-3-5-7-18)29-31-25(22)27-15-26-24/h3-15H,1-2H3,(H,26,27,28)
InChIKeyOXDWEERJZLXOLM-UHFFFAOYSA-N
MW408.46 g/mol
LogP6.44
Rot. Bonds5

About N-[4-(3,5-dimethylphenoxy)phenyl]-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

N-[4-(3,5-dimethylphenoxy)phenyl]-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine (PubChem CID 163322745) has the molecular formula C25H20N4O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[4-(3,5-dimethylphenoxy)phenyl]-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(3,5-dimethylphenoxy)phenyl]-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
PubChem CID163322745
Molecular FormulaC25H20N4O2
Molecular Weight408.46 g/mol
Exact Mass408.16
IUPAC NameN-[4-(3,5-dimethylphenoxy)phenyl]-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
SMILESCc1cc(C)cc(Oc2ccc(Nc3ncnc4onc(-c5ccccc5)c34)cc2)c1
InChIInChI=1S/C25H20N4O2/c1-16-12-17(2)14-21(13-16)30-20-10-8-19(9-11-20)28-24-22-23(18-6-4-3-5-7-18)29-31-25(22)27-15-26-24/h3-15H,1-2H3,(H,26,27,28)
InChIKeyOXDWEERJZLXOLM-UHFFFAOYSA-N
XLogP6.44
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dimethylphenoxy)phenyl]-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[4-(3,5-dimethylphenoxy)phenyl]-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine (CID 163322745) is N-[4-(3,5-dimethylphenoxy)phenyl]-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-(3,5-dimethylphenoxy)phenyl]-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-(3,5-dimethylphenoxy)phenyl]-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine is Cc1cc(C)cc(Oc2ccc(Nc3ncnc4onc(-c5ccccc5)c34)cc2)c1.
What is the InChIKey of N-[4-(3,5-dimethylphenoxy)phenyl]-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is OXDWEERJZLXOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2/c1-16-12-17(2)14-21(13-16)30-20-10-8-19(9-11-20)28-24-22-23(18-6-4-3-5-7-18)29-31-25(22)27-15-26-24/h3-15H,1-2H3,(H,26,27,28).
What are the key properties of N-[4-(3,5-dimethylphenoxy)phenyl]-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine?
N-[4-(3,5-dimethylphenoxy)phenyl]-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 408.46 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-dimethylphenoxy)phenyl]-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 163322745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).