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

C22H25N5O5 — CID 46869511

IUPAC4-[4-(hydroxymethyl)phenyl]-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
SMILESCOCCNc1cc(C(=O)O)nc2c(-c3ccc(CO)cc3)nc(N3CCOCC3)nc12
InChIInChI=1S/C22H25N5O5/c1-31-9-6-23-16-12-17(21(29)30)24-20-18(15-4-2-14(13-28)3-5-15)25-22(26-19(16)20)27-7-10-32-11-8-27/h2-5,12,28H,6-11,13H2,1H3,(H,23,24)(H,29,30)
InChIKeyHLXQHBIYVBSQCR-UHFFFAOYSA-N
MW439.47 g/mol
LogP1.78
Rot. Bonds8

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

4-[4-(hydroxymethyl)phenyl]-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid (PubChem CID 46869511) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)phenyl]-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)phenyl]-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
PubChem CID46869511
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Name4-[4-(hydroxymethyl)phenyl]-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
SMILESCOCCNc1cc(C(=O)O)nc2c(-c3ccc(CO)cc3)nc(N3CCOCC3)nc12
InChIInChI=1S/C22H25N5O5/c1-31-9-6-23-16-12-17(21(29)30)24-20-18(15-4-2-14(13-28)3-5-15)25-22(26-19(16)20)27-7-10-32-11-8-27/h2-5,12,28H,6-11,13H2,1H3,(H,23,24)(H,29,30)
InChIKeyHLXQHBIYVBSQCR-UHFFFAOYSA-N
XLogP1.78
TPSA129.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)phenyl]-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-[4-(hydroxymethyl)phenyl]-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid (CID 46869511) is 4-[4-(hydroxymethyl)phenyl]-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-[4-(hydroxymethyl)phenyl]-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-[4-(hydroxymethyl)phenyl]-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid is COCCNc1cc(C(=O)O)nc2c(-c3ccc(CO)cc3)nc(N3CCOCC3)nc12.
What is the InChIKey of 4-[4-(hydroxymethyl)phenyl]-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
The InChIKey is HLXQHBIYVBSQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-31-9-6-23-16-12-17(21(29)30)24-20-18(15-4-2-14(13-28)3-5-15)25-22(26-19(16)20)27-7-10-32-11-8-27/h2-5,12,28H,6-11,13H2,1H3,(H,23,24)(H,29,30).
What are the key properties of 4-[4-(hydroxymethyl)phenyl]-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?
4-[4-(hydroxymethyl)phenyl]-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid has a molecular weight of 439.47 g/mol, XLogP of 1.78, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)phenyl]-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 46869511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).