2-tert-butyl-6-[(3-ethoxy-4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C20H27N3O3 — CID 135918846

About 2-tert-butyl-6-[(3-ethoxy-4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-tert-butyl-6-[(3-ethoxy-4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135918846) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-tert-butyl-6-[(3-ethoxy-4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-tert-butyl-6-[(3-ethoxy-4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135918846
• Molecular Formula: C20H27N3O3
• Molecular Weight: 357.45 g/mol
• Exact Mass: 357.21
• IUPAC Name: 2-tert-butyl-6-[(3-ethoxy-4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: CCOc1cc(CN2CCc3nc(C(C)(C)C)[nH]c(=O)c3C2)ccc1O
• InChI: InChI=1S/C20H27N3O3/c1-5-26-17-10-13(6-7-16(17)24)11-23-9-8-15-14(12-23)18(25)22-19(21-15)20(2,3)4/h6-7,10,24H,5,8-9,11-12H2,1-4H3,(H,21,22,25)
• InChIKey: NYGPXBODVLCLHY-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.45
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(3-ethoxy-4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 2-tert-butyl-6-[(3-ethoxy-4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135918846) is 2-tert-butyl-6-[(3-ethoxy-4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-tert-butyl-6-[(3-ethoxy-4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 2-tert-butyl-6-[(3-ethoxy-4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCOc1cc(CN2CCc3nc(C(C)(C)C)[nH]c(=O)c3C2)ccc1O.

What is the InChIKey of 2-tert-butyl-6-[(3-ethoxy-4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is NYGPXBODVLCLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-5-26-17-10-13(6-7-16(17)24)11-23-9-8-15-14(12-23)18(25)22-19(21-15)20(2,3)4/h6-7,10,24H,5,8-9,11-12H2,1-4H3,(H,21,22,25).

What are the key properties of 2-tert-butyl-6-[(3-ethoxy-4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

2-tert-butyl-6-[(3-ethoxy-4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 357.45 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-[(3-ethoxy-4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135918846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).