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

C36H36N6O3 — CID 135250722

IUPAC2-[6-[2,6-bis[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]pyrimidin-4-yl]-3-pyridinyl]-5,5-dimethyl-4H-1,3-oxazole
SMILESCC1(C)CN=C(c2ccc(-c3cc(-c4ccc(C5=NCC(C)(C)O5)cn4)nc(-c4ccc(C5=NCC(C)(C)O5)cc4)n3)cc2)O1
InChIInChI=1S/C36H36N6O3/c1-34(2)19-38-31(43-34)24-11-7-22(8-12-24)28-17-29(27-16-15-26(18-37-27)33-40-21-36(5,6)45-33)42-30(41-28)23-9-13-25(14-10-23)32-39-20-35(3,4)44-32/h7-18H,19-21H2,1-6H3
InChIKeyHBHRXSXQYJRCLA-UHFFFAOYSA-N
MW600.72 g/mol
LogP6.54
Rot. Bonds6

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

2-[6-[2,6-bis[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]pyrimidin-4-yl]-3-pyridinyl]-5,5-dimethyl-4H-1,3-oxazole (PubChem CID 135250722) has the molecular formula C36H36N6O3 and a molecular weight of 600.72 g/mol. Its IUPAC name is 2-[6-[2,6-bis[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]pyrimidin-4-yl]-3-pyridinyl]-5,5-dimethyl-4H-1,3-oxazole.

Molecular Properties

Compound Name2-[6-[2,6-bis[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]pyrimidin-4-yl]-3-pyridinyl]-5,5-dimethyl-4H-1,3-oxazole
PubChem CID135250722
Molecular FormulaC36H36N6O3
Molecular Weight600.72 g/mol
Exact Mass600.28
IUPAC Name2-[6-[2,6-bis[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]pyrimidin-4-yl]-3-pyridinyl]-5,5-dimethyl-4H-1,3-oxazole
SMILESCC1(C)CN=C(c2ccc(-c3cc(-c4ccc(C5=NCC(C)(C)O5)cn4)nc(-c4ccc(C5=NCC(C)(C)O5)cc4)n3)cc2)O1
InChIInChI=1S/C36H36N6O3/c1-34(2)19-38-31(43-34)24-11-7-22(8-12-24)28-17-29(27-16-15-26(18-37-27)33-40-21-36(5,6)45-33)42-30(41-28)23-9-13-25(14-10-23)32-39-20-35(3,4)44-32/h7-18H,19-21H2,1-6H3
InChIKeyHBHRXSXQYJRCLA-UHFFFAOYSA-N
XLogP6.54
TPSA103.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2,6-bis[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]pyrimidin-4-yl]-3-pyridinyl]-5,5-dimethyl-4H-1,3-oxazole?
The IUPAC name of 2-[6-[2,6-bis[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]pyrimidin-4-yl]-3-pyridinyl]-5,5-dimethyl-4H-1,3-oxazole (CID 135250722) is 2-[6-[2,6-bis[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]pyrimidin-4-yl]-3-pyridinyl]-5,5-dimethyl-4H-1,3-oxazole.
What is the SMILES notation for 2-[6-[2,6-bis[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]pyrimidin-4-yl]-3-pyridinyl]-5,5-dimethyl-4H-1,3-oxazole?
The canonical SMILES for 2-[6-[2,6-bis[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]pyrimidin-4-yl]-3-pyridinyl]-5,5-dimethyl-4H-1,3-oxazole is CC1(C)CN=C(c2ccc(-c3cc(-c4ccc(C5=NCC(C)(C)O5)cn4)nc(-c4ccc(C5=NCC(C)(C)O5)cc4)n3)cc2)O1.
What is the InChIKey of 2-[6-[2,6-bis[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]pyrimidin-4-yl]-3-pyridinyl]-5,5-dimethyl-4H-1,3-oxazole?
The InChIKey is HBHRXSXQYJRCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6O3/c1-34(2)19-38-31(43-34)24-11-7-22(8-12-24)28-17-29(27-16-15-26(18-37-27)33-40-21-36(5,6)45-33)42-30(41-28)23-9-13-25(14-10-23)32-39-20-35(3,4)44-32/h7-18H,19-21H2,1-6H3.
What are the key properties of 2-[6-[2,6-bis[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]pyrimidin-4-yl]-3-pyridinyl]-5,5-dimethyl-4H-1,3-oxazole?
2-[6-[2,6-bis[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]pyrimidin-4-yl]-3-pyridinyl]-5,5-dimethyl-4H-1,3-oxazole has a molecular weight of 600.72 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2,6-bis[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]pyrimidin-4-yl]-3-pyridinyl]-5,5-dimethyl-4H-1,3-oxazole is sourced from PubChem (CID 135250722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).