4-N-(3-methylphenyl)-7-N-(3-morpholin-4-ylpropyl)pyrido[4,3-d]pyrimidine-4,7-diamine

C21H26N6O — CID 5328328

IUPAC4-N-(3-methylphenyl)-7-N-(3-morpholin-4-ylpropyl)pyrido[4,3-d]pyrimidine-4,7-diamine
SMILESCc1cccc(Nc2ncnc3cc(NCCCN4CCOCC4)ncc23)c1
InChIInChI=1S/C21H26N6O/c1-16-4-2-5-17(12-16)26-21-18-14-23-20(13-19(18)24-15-25-21)22-6-3-7-27-8-10-28-11-9-27/h2,4-5,12-15H,3,6-11H2,1H3,(H,22,23)(H,24,25,26)
InChIKeyYBNNPKWJNJBQNZ-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.21
Rot. Bonds7

About 4-N-(3-methylphenyl)-7-N-(3-morpholin-4-ylpropyl)pyrido[4,3-d]pyrimidine-4,7-diamine

4-N-(3-methylphenyl)-7-N-(3-morpholin-4-ylpropyl)pyrido[4,3-d]pyrimidine-4,7-diamine (PubChem CID 5328328) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 4-N-(3-methylphenyl)-7-N-(3-morpholin-4-ylpropyl)pyrido[4,3-d]pyrimidine-4,7-diamine.

Molecular Properties

Compound Name4-N-(3-methylphenyl)-7-N-(3-morpholin-4-ylpropyl)pyrido[4,3-d]pyrimidine-4,7-diamine
PubChem CID5328328
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name4-N-(3-methylphenyl)-7-N-(3-morpholin-4-ylpropyl)pyrido[4,3-d]pyrimidine-4,7-diamine
SMILESCc1cccc(Nc2ncnc3cc(NCCCN4CCOCC4)ncc23)c1
InChIInChI=1S/C21H26N6O/c1-16-4-2-5-17(12-16)26-21-18-14-23-20(13-19(18)24-15-25-21)22-6-3-7-27-8-10-28-11-9-27/h2,4-5,12-15H,3,6-11H2,1H3,(H,22,23)(H,24,25,26)
InChIKeyYBNNPKWJNJBQNZ-UHFFFAOYSA-N
XLogP3.21
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-N-(3-methylphenyl)-7-N-(3-morpholin-4-ylpropyl)pyrido[4,3-d]pyrimidine-4,7-diamine?
The IUPAC name of 4-N-(3-methylphenyl)-7-N-(3-morpholin-4-ylpropyl)pyrido[4,3-d]pyrimidine-4,7-diamine (CID 5328328) is 4-N-(3-methylphenyl)-7-N-(3-morpholin-4-ylpropyl)pyrido[4,3-d]pyrimidine-4,7-diamine.
What is the SMILES notation for 4-N-(3-methylphenyl)-7-N-(3-morpholin-4-ylpropyl)pyrido[4,3-d]pyrimidine-4,7-diamine?
The canonical SMILES for 4-N-(3-methylphenyl)-7-N-(3-morpholin-4-ylpropyl)pyrido[4,3-d]pyrimidine-4,7-diamine is Cc1cccc(Nc2ncnc3cc(NCCCN4CCOCC4)ncc23)c1.
What is the InChIKey of 4-N-(3-methylphenyl)-7-N-(3-morpholin-4-ylpropyl)pyrido[4,3-d]pyrimidine-4,7-diamine?
The InChIKey is YBNNPKWJNJBQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-16-4-2-5-17(12-16)26-21-18-14-23-20(13-19(18)24-15-25-21)22-6-3-7-27-8-10-28-11-9-27/h2,4-5,12-15H,3,6-11H2,1H3,(H,22,23)(H,24,25,26).
What are the key properties of 4-N-(3-methylphenyl)-7-N-(3-morpholin-4-ylpropyl)pyrido[4,3-d]pyrimidine-4,7-diamine?
4-N-(3-methylphenyl)-7-N-(3-morpholin-4-ylpropyl)pyrido[4,3-d]pyrimidine-4,7-diamine has a molecular weight of 378.48 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methylphenyl)-7-N-(3-morpholin-4-ylpropyl)pyrido[4,3-d]pyrimidine-4,7-diamine is sourced from PubChem (CID 5328328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).