2-[4-[6-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(3,5-diphenylphenyl)pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole

C44H38N4O2 — CID 135250604

IUPAC2-[4-[6-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(3,5-diphenylphenyl)pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2ccc(-c3cc(-c4ccc(C5=NC(C)(C)CO5)cc4)nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)n3)cc2)=N1
InChIInChI=1S/C44H38N4O2/c1-43(2)27-49-41(47-43)33-19-15-31(16-20-33)38-26-39(32-17-21-34(22-18-32)42-48-44(3,4)28-50-42)46-40(45-38)37-24-35(29-11-7-5-8-12-29)23-36(25-37)30-13-9-6-10-14-30/h5-26H,27-28H2,1-4H3
InChIKeyJZQGHJQUPWAHKD-UHFFFAOYSA-N
MW654.81 g/mol
LogP9.92
Rot. Bonds7

About 2-[4-[6-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(3,5-diphenylphenyl)pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole

2-[4-[6-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(3,5-diphenylphenyl)pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 135250604) has the molecular formula C44H38N4O2 and a molecular weight of 654.81 g/mol. Its IUPAC name is 2-[4-[6-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(3,5-diphenylphenyl)pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[4-[6-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(3,5-diphenylphenyl)pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID135250604
Molecular FormulaC44H38N4O2
Molecular Weight654.81 g/mol
Exact Mass654.30
IUPAC Name2-[4-[6-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(3,5-diphenylphenyl)pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2ccc(-c3cc(-c4ccc(C5=NC(C)(C)CO5)cc4)nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)n3)cc2)=N1
InChIInChI=1S/C44H38N4O2/c1-43(2)27-49-41(47-43)33-19-15-31(16-20-33)38-26-39(32-17-21-34(22-18-32)42-48-44(3,4)28-50-42)46-40(45-38)37-24-35(29-11-7-5-8-12-29)23-36(25-37)30-13-9-6-10-14-30/h5-26H,27-28H2,1-4H3
InChIKeyJZQGHJQUPWAHKD-UHFFFAOYSA-N
XLogP9.92
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[6-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(3,5-diphenylphenyl)pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(3,5-diphenylphenyl)pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[4-[6-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(3,5-diphenylphenyl)pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole (CID 135250604) is 2-[4-[6-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(3,5-diphenylphenyl)pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[4-[6-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(3,5-diphenylphenyl)pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[4-[6-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(3,5-diphenylphenyl)pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole is CC1(C)COC(c2ccc(-c3cc(-c4ccc(C5=NC(C)(C)CO5)cc4)nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)n3)cc2)=N1.
What is the InChIKey of 2-[4-[6-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(3,5-diphenylphenyl)pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is JZQGHJQUPWAHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N4O2/c1-43(2)27-49-41(47-43)33-19-15-31(16-20-33)38-26-39(32-17-21-34(22-18-32)42-48-44(3,4)28-50-42)46-40(45-38)37-24-35(29-11-7-5-8-12-29)23-36(25-37)30-13-9-6-10-14-30/h5-26H,27-28H2,1-4H3.
What are the key properties of 2-[4-[6-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(3,5-diphenylphenyl)pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole?
2-[4-[6-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(3,5-diphenylphenyl)pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 654.81 g/mol, XLogP of 9.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(3,5-diphenylphenyl)pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 135250604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).