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

C23H27N5O5 — CID 46869302

IUPAC8-[2-hydroxyethyl(methyl)amino]-4-[3-(methoxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
SMILESCOCc1cccc(-c2nc(N3CCOCC3)nc3c(N(C)CCO)cc(C(=O)O)nc23)c1
InChIInChI=1S/C23H27N5O5/c1-27(6-9-29)18-13-17(22(30)31)24-21-19(16-5-3-4-15(12-16)14-32-2)25-23(26-20(18)21)28-7-10-33-11-8-28/h3-5,12-13,29H,6-11,14H2,1-2H3,(H,30,31)
InChIKeyBECUTRDCJKGTOR-UHFFFAOYSA-N
MW453.50 g/mol
LogP1.80
Rot. Bonds8

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

8-[2-hydroxyethyl(methyl)amino]-4-[3-(methoxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid (PubChem CID 46869302) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is 8-[2-hydroxyethyl(methyl)amino]-4-[3-(methoxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name8-[2-hydroxyethyl(methyl)amino]-4-[3-(methoxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
PubChem CID46869302
Molecular FormulaC23H27N5O5
Molecular Weight453.50 g/mol
Exact Mass453.20
IUPAC Name8-[2-hydroxyethyl(methyl)amino]-4-[3-(methoxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
SMILESCOCc1cccc(-c2nc(N3CCOCC3)nc3c(N(C)CCO)cc(C(=O)O)nc23)c1
InChIInChI=1S/C23H27N5O5/c1-27(6-9-29)18-13-17(22(30)31)24-21-19(16-5-3-4-15(12-16)14-32-2)25-23(26-20(18)21)28-7-10-33-11-8-28/h3-5,12-13,29H,6-11,14H2,1-2H3,(H,30,31)
InChIKeyBECUTRDCJKGTOR-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 8-[2-hydroxyethyl(methyl)amino]-4-[3-(methoxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 8-[2-hydroxyethyl(methyl)amino]-4-[3-(methoxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid (CID 46869302) is 8-[2-hydroxyethyl(methyl)amino]-4-[3-(methoxymethyl)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-(methoxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 8-[2-hydroxyethyl(methyl)amino]-4-[3-(methoxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid is COCc1cccc(-c2nc(N3CCOCC3)nc3c(N(C)CCO)cc(C(=O)O)nc23)c1.
What is the InChIKey of 8-[2-hydroxyethyl(methyl)amino]-4-[3-(methoxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
The InChIKey is BECUTRDCJKGTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5/c1-27(6-9-29)18-13-17(22(30)31)24-21-19(16-5-3-4-15(12-16)14-32-2)25-23(26-20(18)21)28-7-10-33-11-8-28/h3-5,12-13,29H,6-11,14H2,1-2H3,(H,30,31).
What are the key properties of 8-[2-hydroxyethyl(methyl)amino]-4-[3-(methoxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
8-[2-hydroxyethyl(methyl)amino]-4-[3-(methoxymethyl)phenyl]-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 8-[2-hydroxyethyl(methyl)amino]-4-[3-(methoxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 46869302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).