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

C26H28FN3O3 — CID 126619181

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

ethyl 3-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate (PubChem CID 126619181) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is ethyl 3-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate
• PubChem CID: 126619181
• Molecular Formula: C26H28FN3O3
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.21
• IUPAC Name: ethyl 3-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate
• SMILES: CCOC(=O)CC(C)N1CCc2nc(-c3ccc(OCc4cccc(F)c4)cc3)ncc2C1
• InChI: InChI=1S/C26H28FN3O3/c1-3-32-25(31)13-18(2)30-12-11-24-21(16-30)15-28-26(29-24)20-7-9-23(10-8-20)33-17-19-5-4-6-22(27)14-19/h4-10,14-15,18H,3,11-13,16-17H2,1-2H3
• InChIKey: CYYOWFLVLZZKRK-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate (CID 126619181) is ethyl 3-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate.

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

The canonical SMILES for ethyl 3-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate is CCOC(=O)CC(C)N1CCc2nc(-c3ccc(OCc4cccc(F)c4)cc3)ncc2C1.

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

The InChIKey is CYYOWFLVLZZKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-3-32-25(31)13-18(2)30-12-11-24-21(16-30)15-28-26(29-24)20-7-9-23(10-8-20)33-17-19-5-4-6-22(27)14-19/h4-10,14-15,18H,3,11-13,16-17H2,1-2H3.

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

ethyl 3-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate has a molecular weight of 449.53 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate is sourced from PubChem (CID 126619181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).