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4-methyl-6-phenyl-2-[6-(1,1,3,3-tetraethyl-2-benzofuran-5-yl)-3-pyridinyl]pyrimidine

C32H35N3O — CID 118857559

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-methyl-6-phenyl-2-[6-(1,1,3,3-tetraethyl-2-benzofuran-5-yl)-3-pyridinyl]pyrimidine
SMILESCCC1(CC)OC(CC)(CC)c2cc(-c3ccc(-c4nc(C)cc(-c5ccccc5)n4)cn3)ccc21
InChIInChI=1S/C32H35N3O/c1-6-31(7-2)26-17-15-24(20-27(26)32(8-3,9-4)36-31)28-18-16-25(21-33-28)30-34-22(5)19-29(35-30)23-13-11-10-12-14-23/h10-21H,6-9H2,1-5H3
InChIKeyHOWSYXFAKBWGMZ-UHFFFAOYSA-N
MW477.65 g/mol
LogP8.24
Rot. Bonds7

About 4-methyl-6-phenyl-2-[6-(1,1,3,3-tetraethyl-2-benzofuran-5-yl)-3-pyridinyl]pyrimidine

4-methyl-6-phenyl-2-[6-(1,1,3,3-tetraethyl-2-benzofuran-5-yl)-3-pyridinyl]pyrimidine (PubChem CID 118857559) has the molecular formula C32H35N3O and a molecular weight of 477.65 g/mol. Its IUPAC name is 4-methyl-6-phenyl-2-[6-(1,1,3,3-tetraethyl-2-benzofuran-5-yl)-3-pyridinyl]pyrimidine.

Molecular Properties

Compound Name4-methyl-6-phenyl-2-[6-(1,1,3,3-tetraethyl-2-benzofuran-5-yl)-3-pyridinyl]pyrimidine
PubChem CID118857559
Molecular FormulaC32H35N3O
Molecular Weight477.65 g/mol
Exact Mass477.28
IUPAC Name4-methyl-6-phenyl-2-[6-(1,1,3,3-tetraethyl-2-benzofuran-5-yl)-3-pyridinyl]pyrimidine
SMILESCCC1(CC)OC(CC)(CC)c2cc(-c3ccc(-c4nc(C)cc(-c5ccccc5)n4)cn3)ccc21
InChIInChI=1S/C32H35N3O/c1-6-31(7-2)26-17-15-24(20-27(26)32(8-3,9-4)36-31)28-18-16-25(21-33-28)30-34-22(5)19-29(35-30)23-13-11-10-12-14-23/h10-21H,6-9H2,1-5H3
InChIKeyHOWSYXFAKBWGMZ-UHFFFAOYSA-N
XLogP8.24
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-phenyl-2-[6-(1,1,3,3-tetraethyl-2-benzofuran-5-yl)-3-pyridinyl]pyrimidine?
The IUPAC name of 4-methyl-6-phenyl-2-[6-(1,1,3,3-tetraethyl-2-benzofuran-5-yl)-3-pyridinyl]pyrimidine (CID 118857559) is 4-methyl-6-phenyl-2-[6-(1,1,3,3-tetraethyl-2-benzofuran-5-yl)-3-pyridinyl]pyrimidine.
What is the SMILES notation for 4-methyl-6-phenyl-2-[6-(1,1,3,3-tetraethyl-2-benzofuran-5-yl)-3-pyridinyl]pyrimidine?
The canonical SMILES for 4-methyl-6-phenyl-2-[6-(1,1,3,3-tetraethyl-2-benzofuran-5-yl)-3-pyridinyl]pyrimidine is CCC1(CC)OC(CC)(CC)c2cc(-c3ccc(-c4nc(C)cc(-c5ccccc5)n4)cn3)ccc21.
What is the InChIKey of 4-methyl-6-phenyl-2-[6-(1,1,3,3-tetraethyl-2-benzofuran-5-yl)-3-pyridinyl]pyrimidine?
The InChIKey is HOWSYXFAKBWGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O/c1-6-31(7-2)26-17-15-24(20-27(26)32(8-3,9-4)36-31)28-18-16-25(21-33-28)30-34-22(5)19-29(35-30)23-13-11-10-12-14-23/h10-21H,6-9H2,1-5H3.
What are the key properties of 4-methyl-6-phenyl-2-[6-(1,1,3,3-tetraethyl-2-benzofuran-5-yl)-3-pyridinyl]pyrimidine?
4-methyl-6-phenyl-2-[6-(1,1,3,3-tetraethyl-2-benzofuran-5-yl)-3-pyridinyl]pyrimidine has a molecular weight of 477.65 g/mol, XLogP of 8.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-phenyl-2-[6-(1,1,3,3-tetraethyl-2-benzofuran-5-yl)-3-pyridinyl]pyrimidine is sourced from PubChem (CID 118857559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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