8-(dimethylamino)-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid

C21H23N5O4 — CID 46869243

About 8-(dimethylamino)-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid

8-(dimethylamino)-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid (PubChem CID 46869243) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 8-(dimethylamino)-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 8-(dimethylamino)-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
• PubChem CID: 46869243
• Molecular Formula: C21H23N5O4
• Molecular Weight: 409.45 g/mol
• Exact Mass: 409.18
• IUPAC Name: 8-(dimethylamino)-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
• SMILES: CN(C)c1cc(C(=O)O)nc2c(-c3cccc(CO)c3)nc(N3CCOCC3)nc12
• InChI: InChI=1S/C21H23N5O4/c1-25(2)16-11-15(20(28)29)22-19-17(14-5-3-4-13(10-14)12-27)23-21(24-18(16)19)26-6-8-30-9-7-26/h3-5,10-11,27H,6-9,12H2,1-2H3,(H,28,29)
• InChIKey: FKQIYMAIBYDTLG-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 111.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.45
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-(dimethylamino)-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 8-(dimethylamino)-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid (CID 46869243) is 8-(dimethylamino)-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid.

What is the SMILES notation for 8-(dimethylamino)-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for 8-(dimethylamino)-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid is CN(C)c1cc(C(=O)O)nc2c(-c3cccc(CO)c3)nc(N3CCOCC3)nc12.

What is the InChIKey of 8-(dimethylamino)-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?

The InChIKey is FKQIYMAIBYDTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-25(2)16-11-15(20(28)29)22-19-17(14-5-3-4-13(10-14)12-27)23-21(24-18(16)19)26-6-8-30-9-7-26/h3-5,10-11,27H,6-9,12H2,1-2H3,(H,28,29).

What are the key properties of 8-(dimethylamino)-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?

8-(dimethylamino)-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid has a molecular weight of 409.45 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(dimethylamino)-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 46869243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).