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

C22H23N5O4 — CID 136820861

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

6-[(2R)-2-(3-methoxyphenoxy)butanoyl]-2-pyrazin-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136820861) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 6-[(2R)-2-(3-methoxyphenoxy)butanoyl]-2-pyrazin-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(2R)-2-(3-methoxyphenoxy)butanoyl]-2-pyrazin-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 136820861
• Molecular Formula: C22H23N5O4
• Molecular Weight: 421.46 g/mol
• Exact Mass: 421.18
• IUPAC Name: 6-[(2R)-2-(3-methoxyphenoxy)butanoyl]-2-pyrazin-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: CC[C@@H](Oc1cccc(OC)c1)C(=O)N1CCc2nc(-c3cnccn3)[nH]c(=O)c2C1
• InChI: InChI=1S/C22H23N5O4/c1-3-19(31-15-6-4-5-14(11-15)30-2)22(29)27-10-7-17-16(13-27)21(28)26-20(25-17)18-12-23-8-9-24-18/h4-6,8-9,11-12,19H,3,7,10,13H2,1-2H3,(H,25,26,28)/t19-/m1/s1
• InChIKey: DUQYJPGEMZTBGY-LJQANCHMSA-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 6-[(2R)-2-(3-methoxyphenoxy)butanoyl]-2-pyrazin-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(2R)-2-(3-methoxyphenoxy)butanoyl]-2-pyrazin-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136820861) is 6-[(2R)-2-(3-methoxyphenoxy)butanoyl]-2-pyrazin-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[(2R)-2-(3-methoxyphenoxy)butanoyl]-2-pyrazin-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC[C@@H](Oc1cccc(OC)c1)C(=O)N1CCc2nc(-c3cnccn3)[nH]c(=O)c2C1.

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

The InChIKey is DUQYJPGEMZTBGY-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-3-19(31-15-6-4-5-14(11-15)30-2)22(29)27-10-7-17-16(13-27)21(28)26-20(25-17)18-12-23-8-9-24-18/h4-6,8-9,11-12,19H,3,7,10,13H2,1-2H3,(H,25,26,28)/t19-/m1/s1.

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

6-[(2R)-2-(3-methoxyphenoxy)butanoyl]-2-pyrazin-2-yl-3,5,7,8-tetrahydropyrido[4,3-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 6-[(2R)-2-(3-methoxyphenoxy)butanoyl]-2-pyrazin-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136820861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).