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

C21H23N5O4 — CID 46869243

IUPAC8-(dimethylamino)-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
SMILESCN(C)c1cc(C(=O)O)nc2c(-c3cccc(CO)c3)nc(N3CCOCC3)nc12
InChIInChI=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)
InChIKeyFKQIYMAIBYDTLG-UHFFFAOYSA-N
MW409.45 g/mol
LogP1.78
Rot. Bonds5

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 Name8-(dimethylamino)-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
PubChem CID46869243
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name8-(dimethylamino)-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
SMILESCN(C)c1cc(C(=O)O)nc2c(-c3cccc(CO)c3)nc(N3CCOCC3)nc12
InChIInChI=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)
InChIKeyFKQIYMAIBYDTLG-UHFFFAOYSA-N
XLogP1.78
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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).