4-N-(3-bromophenyl)-6-N-(3-morpholin-4-ylpropyl)pyrido[3,4-d]pyrimidine-4,6-diamine

C20H23BrN6O — CID 5328361

IUPAC4-N-(3-bromophenyl)-6-N-(3-morpholin-4-ylpropyl)pyrido[3,4-d]pyrimidine-4,6-diamine
SMILESBrc1cccc(Nc2ncnc3cnc(NCCCN4CCOCC4)cc23)c1
InChIInChI=1S/C20H23BrN6O/c21-15-3-1-4-16(11-15)26-20-17-12-19(23-13-18(17)24-14-25-20)22-5-2-6-27-7-9-28-10-8-27/h1,3-4,11-14H,2,5-10H2,(H,22,23)(H,24,25,26)
InChIKeyOJRQYIAKSVOWNZ-UHFFFAOYSA-N
MW443.35 g/mol
LogP3.67
Rot. Bonds7

About 4-N-(3-bromophenyl)-6-N-(3-morpholin-4-ylpropyl)pyrido[3,4-d]pyrimidine-4,6-diamine

4-N-(3-bromophenyl)-6-N-(3-morpholin-4-ylpropyl)pyrido[3,4-d]pyrimidine-4,6-diamine (PubChem CID 5328361) has the molecular formula C20H23BrN6O and a molecular weight of 443.35 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-6-N-(3-morpholin-4-ylpropyl)pyrido[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-6-N-(3-morpholin-4-ylpropyl)pyrido[3,4-d]pyrimidine-4,6-diamine
PubChem CID5328361
Molecular FormulaC20H23BrN6O
Molecular Weight443.35 g/mol
Exact Mass442.11
IUPAC Name4-N-(3-bromophenyl)-6-N-(3-morpholin-4-ylpropyl)pyrido[3,4-d]pyrimidine-4,6-diamine
SMILESBrc1cccc(Nc2ncnc3cnc(NCCCN4CCOCC4)cc23)c1
InChIInChI=1S/C20H23BrN6O/c21-15-3-1-4-16(11-15)26-20-17-12-19(23-13-18(17)24-14-25-20)22-5-2-6-27-7-9-28-10-8-27/h1,3-4,11-14H,2,5-10H2,(H,22,23)(H,24,25,26)
InChIKeyOJRQYIAKSVOWNZ-UHFFFAOYSA-N
XLogP3.67
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 53.67
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-bromophenyl)-6-N-(3-morpholin-4-ylpropyl)pyrido[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-6-N-(3-morpholin-4-ylpropyl)pyrido[3,4-d]pyrimidine-4,6-diamine (CID 5328361) is 4-N-(3-bromophenyl)-6-N-(3-morpholin-4-ylpropyl)pyrido[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-6-N-(3-morpholin-4-ylpropyl)pyrido[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-6-N-(3-morpholin-4-ylpropyl)pyrido[3,4-d]pyrimidine-4,6-diamine is Brc1cccc(Nc2ncnc3cnc(NCCCN4CCOCC4)cc23)c1.
What is the InChIKey of 4-N-(3-bromophenyl)-6-N-(3-morpholin-4-ylpropyl)pyrido[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is OJRQYIAKSVOWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN6O/c21-15-3-1-4-16(11-15)26-20-17-12-19(23-13-18(17)24-14-25-20)22-5-2-6-27-7-9-28-10-8-27/h1,3-4,11-14H,2,5-10H2,(H,22,23)(H,24,25,26).
What are the key properties of 4-N-(3-bromophenyl)-6-N-(3-morpholin-4-ylpropyl)pyrido[3,4-d]pyrimidine-4,6-diamine?
4-N-(3-bromophenyl)-6-N-(3-morpholin-4-ylpropyl)pyrido[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 443.35 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-6-N-(3-morpholin-4-ylpropyl)pyrido[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 5328361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).