[2-[4-[(4-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl] 3-methylbutanoate

C25H26ClN3O3 — CID 126650644

About [2-[4-[(4-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl] 3-methylbutanoate

[2-[4-[(4-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl] 3-methylbutanoate (PubChem CID 126650644) has the molecular formula C25H26ClN3O3 and a molecular weight of 451.95 g/mol. Its IUPAC name is [2-[4-[(4-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [2-[4-[(4-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl] 3-methylbutanoate
• PubChem CID: 126650644
• Molecular Formula: C25H26ClN3O3
• Molecular Weight: 451.95 g/mol
• Exact Mass: 451.17
• IUPAC Name: [2-[4-[(4-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl] 3-methylbutanoate
• SMILES: CC(C)CC(=O)ON1CCc2nc(-c3ccc(OCc4ccc(Cl)cc4)cc3)ncc2C1
• InChI: InChI=1S/C25H26ClN3O3/c1-17(2)13-24(30)32-29-12-11-23-20(15-29)14-27-25(28-23)19-5-9-22(10-6-19)31-16-18-3-7-21(26)8-4-18/h3-10,14,17H,11-13,15-16H2,1-2H3
• InChIKey: TWNUJAXXYIQZIX-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.95
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(4-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl] 3-methylbutanoate?

The IUPAC name of [2-[4-[(4-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl] 3-methylbutanoate (CID 126650644) is [2-[4-[(4-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl] 3-methylbutanoate.

What is the SMILES notation for [2-[4-[(4-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl] 3-methylbutanoate?

The canonical SMILES for [2-[4-[(4-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl] 3-methylbutanoate is CC(C)CC(=O)ON1CCc2nc(-c3ccc(OCc4ccc(Cl)cc4)cc3)ncc2C1.

What is the InChIKey of [2-[4-[(4-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl] 3-methylbutanoate?

The InChIKey is TWNUJAXXYIQZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3/c1-17(2)13-24(30)32-29-12-11-23-20(15-29)14-27-25(28-23)19-5-9-22(10-6-19)31-16-18-3-7-21(26)8-4-18/h3-10,14,17H,11-13,15-16H2,1-2H3.

What are the key properties of [2-[4-[(4-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl] 3-methylbutanoate?

[2-[4-[(4-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl] 3-methylbutanoate has a molecular weight of 451.95 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[(4-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl] 3-methylbutanoate is sourced from PubChem (CID 126650644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).