7-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C22H23N5O4 — CID 136820952

About 7-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136820952) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 7-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 136820952
• Molecular Formula: C22H23N5O4
• Molecular Weight: 421.46 g/mol
• Exact Mass: 421.18
• IUPAC Name: 7-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• SMILES: CCOc1ccc(O[C@H](C)C(=O)N2CCc3c(nc(-c4cnccn4)[nH]c3=O)C2)cc1
• InChI: InChI=1S/C22H23N5O4/c1-3-30-15-4-6-16(7-5-15)31-14(2)22(29)27-11-8-17-19(13-27)25-20(26-21(17)28)18-12-23-9-10-24-18/h4-7,9-10,12,14H,3,8,11,13H2,1-2H3,(H,25,26,28)/t14-/m1/s1
• InChIKey: TVYRJFKJNGNFRA-CQSZACIVSA-N
• XLogP: 1.98
• TPSA: 110.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.46
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 7-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136820952) is 7-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 7-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 7-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CCOc1ccc(O[C@H](C)C(=O)N2CCc3c(nc(-c4cnccn4)[nH]c3=O)C2)cc1.

What is the InChIKey of 7-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The InChIKey is TVYRJFKJNGNFRA-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-3-30-15-4-6-16(7-5-15)31-14(2)22(29)27-11-8-17-19(13-27)25-20(26-21(17)28)18-12-23-9-10-24-18/h4-7,9-10,12,14H,3,8,11,13H2,1-2H3,(H,25,26,28)/t14-/m1/s1.

What are the key properties of 7-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

7-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 421.46 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136820952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).