2-[4-[2-(3-methoxyphenyl)-3-methylbut-3-en-2-yl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

C25H23N3O3 — CID 166924455

About 2-[4-[2-(3-methoxyphenyl)-3-methylbut-3-en-2-yl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

2-[4-[2-(3-methoxyphenyl)-3-methylbut-3-en-2-yl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 166924455) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-[4-[2-(3-methoxyphenyl)-3-methylbut-3-en-2-yl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[4-[2-(3-methoxyphenyl)-3-methylbut-3-en-2-yl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 166924455
• Molecular Formula: C25H23N3O3
• Molecular Weight: 413.48 g/mol
• Exact Mass: 413.17
• IUPAC Name: 2-[4-[2-(3-methoxyphenyl)-3-methylbut-3-en-2-yl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
• SMILES: C=C(C)C(C)(c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1)c1cccc(OC)c1
• InChI: InChI=1S/C25H23N3O3/c1-16(2)25(3,18-6-5-7-20(14-18)30-4)17-8-10-19(11-9-17)31-24-27-22-15-26-13-12-21(22)23(29)28-24/h5-15H,1H2,2-4H3,(H,27,28,29)
• InChIKey: QAPQSNDAUOXCLJ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.48
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-methoxyphenyl)-3-methylbut-3-en-2-yl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 2-[4-[2-(3-methoxyphenyl)-3-methylbut-3-en-2-yl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 166924455) is 2-[4-[2-(3-methoxyphenyl)-3-methylbut-3-en-2-yl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 2-[4-[2-(3-methoxyphenyl)-3-methylbut-3-en-2-yl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 2-[4-[2-(3-methoxyphenyl)-3-methylbut-3-en-2-yl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is C=C(C)C(C)(c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1)c1cccc(OC)c1.

What is the InChIKey of 2-[4-[2-(3-methoxyphenyl)-3-methylbut-3-en-2-yl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?

The InChIKey is QAPQSNDAUOXCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-16(2)25(3,18-6-5-7-20(14-18)30-4)17-8-10-19(11-9-17)31-24-27-22-15-26-13-12-21(22)23(29)28-24/h5-15H,1H2,2-4H3,(H,27,28,29).

What are the key properties of 2-[4-[2-(3-methoxyphenyl)-3-methylbut-3-en-2-yl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?

2-[4-[2-(3-methoxyphenyl)-3-methylbut-3-en-2-yl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 413.48 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(3-methoxyphenyl)-3-methylbut-3-en-2-yl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166924455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).