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

C22H25N5O5 — CID 46869244

IUPAC8-[2-hydroxyethyl(methyl)amino]-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
SMILESCN(CCO)c1cc(C(=O)O)nc2c(-c3cccc(CO)c3)nc(N3CCOCC3)nc12
InChIInChI=1S/C22H25N5O5/c1-26(5-8-28)17-12-16(21(30)31)23-20-18(15-4-2-3-14(11-15)13-29)24-22(25-19(17)20)27-6-9-32-10-7-27/h2-4,11-12,28-29H,5-10,13H2,1H3,(H,30,31)
InChIKeyGEBFRJCPVKJLAK-UHFFFAOYSA-N
MW439.47 g/mol
LogP1.15
Rot. Bonds7

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

8-[2-hydroxyethyl(methyl)amino]-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid (PubChem CID 46869244) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is 8-[2-hydroxyethyl(methyl)amino]-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name8-[2-hydroxyethyl(methyl)amino]-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
PubChem CID46869244
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Name8-[2-hydroxyethyl(methyl)amino]-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
SMILESCN(CCO)c1cc(C(=O)O)nc2c(-c3cccc(CO)c3)nc(N3CCOCC3)nc12
InChIInChI=1S/C22H25N5O5/c1-26(5-8-28)17-12-16(21(30)31)23-20-18(15-4-2-3-14(11-15)13-29)24-22(25-19(17)20)27-6-9-32-10-7-27/h2-4,11-12,28-29H,5-10,13H2,1H3,(H,30,31)
InChIKeyGEBFRJCPVKJLAK-UHFFFAOYSA-N
XLogP1.15
TPSA132.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[2-hydroxyethyl(methyl)amino]-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 8-[2-hydroxyethyl(methyl)amino]-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid (CID 46869244) is 8-[2-hydroxyethyl(methyl)amino]-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 8-[2-hydroxyethyl(methyl)amino]-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 8-[2-hydroxyethyl(methyl)amino]-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid is CN(CCO)c1cc(C(=O)O)nc2c(-c3cccc(CO)c3)nc(N3CCOCC3)nc12.
What is the InChIKey of 8-[2-hydroxyethyl(methyl)amino]-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
The InChIKey is GEBFRJCPVKJLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-26(5-8-28)17-12-16(21(30)31)23-20-18(15-4-2-3-14(11-15)13-29)24-22(25-19(17)20)27-6-9-32-10-7-27/h2-4,11-12,28-29H,5-10,13H2,1H3,(H,30,31).
What are the key properties of 8-[2-hydroxyethyl(methyl)amino]-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
8-[2-hydroxyethyl(methyl)amino]-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid has a molecular weight of 439.47 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-hydroxyethyl(methyl)amino]-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 46869244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).