3-(2,6-dimethylphenyl)-2-[(E)-2-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]pyrido[3,4-d]pyrimidin-4-one

C27H27N3O3 — CID 135886476

About 3-(2,6-dimethylphenyl)-2-[(E)-2-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]pyrido[3,4-d]pyrimidin-4-one

3-(2,6-dimethylphenyl)-2-[(E)-2-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]pyrido[3,4-d]pyrimidin-4-one (PubChem CID 135886476) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-2-[(E)-2-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-(2,6-dimethylphenyl)-2-[(E)-2-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 135886476
• Molecular Formula: C27H27N3O3
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.21
• IUPAC Name: 3-(2,6-dimethylphenyl)-2-[(E)-2-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]pyrido[3,4-d]pyrimidin-4-one
• SMILES: Cc1cccc(C)c1-n1c(/C=C/c2cccc(OC(C)(C)C)c2O)nc2cnccc2c1=O
• InChI: InChI=1S/C27H27N3O3/c1-17-8-6-9-18(2)24(17)30-23(29-21-16-28-15-14-20(21)26(30)32)13-12-19-10-7-11-22(25(19)31)33-27(3,4)5/h6-16,31H,1-5H3/b13-12+
• InChIKey: CUQKKUTUTAIDHI-OUKQBFOZSA-N
• XLogP: 5.45
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-2-[(E)-2-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]pyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 3-(2,6-dimethylphenyl)-2-[(E)-2-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]pyrido[3,4-d]pyrimidin-4-one (CID 135886476) is 3-(2,6-dimethylphenyl)-2-[(E)-2-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]pyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 3-(2,6-dimethylphenyl)-2-[(E)-2-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]pyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 3-(2,6-dimethylphenyl)-2-[(E)-2-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]pyrido[3,4-d]pyrimidin-4-one is Cc1cccc(C)c1-n1c(/C=C/c2cccc(OC(C)(C)C)c2O)nc2cnccc2c1=O.

What is the InChIKey of 3-(2,6-dimethylphenyl)-2-[(E)-2-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]pyrido[3,4-d]pyrimidin-4-one?

The InChIKey is CUQKKUTUTAIDHI-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-17-8-6-9-18(2)24(17)30-23(29-21-16-28-15-14-20(21)26(30)32)13-12-19-10-7-11-22(25(19)31)33-27(3,4)5/h6-16,31H,1-5H3/b13-12+.

What are the key properties of 3-(2,6-dimethylphenyl)-2-[(E)-2-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]pyrido[3,4-d]pyrimidin-4-one?

3-(2,6-dimethylphenyl)-2-[(E)-2-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 441.53 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dimethylphenyl)-2-[(E)-2-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135886476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).