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

C23H27N5O5 — CID 46869242

IUPAC4-[4-(hydroxymethyl)phenyl]-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
SMILESCOCCN(C)c1cc(C(=O)O)nc2c(-c3ccc(CO)cc3)nc(N3CCOCC3)nc12
InChIInChI=1S/C23H27N5O5/c1-27(7-10-32-2)18-13-17(22(30)31)24-21-19(16-5-3-15(14-29)4-6-16)25-23(26-20(18)21)28-8-11-33-12-9-28/h3-6,13,29H,7-12,14H2,1-2H3,(H,30,31)
InChIKeyJWHDOWRQVAQUIF-UHFFFAOYSA-N
MW453.50 g/mol
LogP1.80
Rot. Bonds8

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

4-[4-(hydroxymethyl)phenyl]-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid (PubChem CID 46869242) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)phenyl]-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)phenyl]-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
PubChem CID46869242
Molecular FormulaC23H27N5O5
Molecular Weight453.50 g/mol
Exact Mass453.20
IUPAC Name4-[4-(hydroxymethyl)phenyl]-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
SMILESCOCCN(C)c1cc(C(=O)O)nc2c(-c3ccc(CO)cc3)nc(N3CCOCC3)nc12
InChIInChI=1S/C23H27N5O5/c1-27(7-10-32-2)18-13-17(22(30)31)24-21-19(16-5-3-15(14-29)4-6-16)25-23(26-20(18)21)28-8-11-33-12-9-28/h3-6,13,29H,7-12,14H2,1-2H3,(H,30,31)
InChIKeyJWHDOWRQVAQUIF-UHFFFAOYSA-N
XLogP1.80
TPSA121.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)phenyl]-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-[4-(hydroxymethyl)phenyl]-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid (CID 46869242) is 4-[4-(hydroxymethyl)phenyl]-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-[4-(hydroxymethyl)phenyl]-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-[4-(hydroxymethyl)phenyl]-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid is COCCN(C)c1cc(C(=O)O)nc2c(-c3ccc(CO)cc3)nc(N3CCOCC3)nc12.
What is the InChIKey of 4-[4-(hydroxymethyl)phenyl]-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
The InChIKey is JWHDOWRQVAQUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5/c1-27(7-10-32-2)18-13-17(22(30)31)24-21-19(16-5-3-15(14-29)4-6-16)25-23(26-20(18)21)28-8-11-33-12-9-28/h3-6,13,29H,7-12,14H2,1-2H3,(H,30,31).
What are the key properties of 4-[4-(hydroxymethyl)phenyl]-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
4-[4-(hydroxymethyl)phenyl]-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid has a molecular weight of 453.50 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)phenyl]-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 46869242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).