1-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(3-methoxyphenyl)ethanone

C28H33N5O4 — CID 46073650

About 1-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(3-methoxyphenyl)ethanone

1-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 46073650) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is 1-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(3-methoxyphenyl)ethanone
• PubChem CID: 46073650
• Molecular Formula: C28H33N5O4
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: 1-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(3-methoxyphenyl)ethanone
• SMILES: COc1cccc(CC(=O)N2CCc3nc(N4CCN(C)CC4)nc(Oc4ccccc4OC)c3C2)c1
• InChI: InChI=1S/C28H33N5O4/c1-31-13-15-32(16-14-31)28-29-23-11-12-33(26(34)18-20-7-6-8-21(17-20)35-2)19-22(23)27(30-28)37-25-10-5-4-9-24(25)36-3/h4-10,17H,11-16,18-19H2,1-3H3
• InChIKey: JPBDIXHRNBXLCA-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 80.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(3-methoxyphenyl)ethanone?

The IUPAC name of 1-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(3-methoxyphenyl)ethanone (CID 46073650) is 1-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(3-methoxyphenyl)ethanone.

What is the SMILES notation for 1-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(3-methoxyphenyl)ethanone?

The canonical SMILES for 1-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CCc3nc(N4CCN(C)CC4)nc(Oc4ccccc4OC)c3C2)c1.

What is the InChIKey of 1-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(3-methoxyphenyl)ethanone?

The InChIKey is JPBDIXHRNBXLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-31-13-15-32(16-14-31)28-29-23-11-12-33(26(34)18-20-7-6-8-21(17-20)35-2)19-22(23)27(30-28)37-25-10-5-4-9-24(25)36-3/h4-10,17H,11-16,18-19H2,1-3H3.

What are the key properties of 1-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(3-methoxyphenyl)ethanone?

1-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 503.60 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 46073650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).