4-N-(3-bromophenyl)-6-N-(3-morpholin-4-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine

C19H22BrN7O — CID 5328341

IUPAC4-N-(3-bromophenyl)-6-N-(3-morpholin-4-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESBrc1cccc(Nc2ncnc3cnc(NCCCN4CCOCC4)nc23)c1
InChIInChI=1S/C19H22BrN7O/c20-14-3-1-4-15(11-14)25-18-17-16(23-13-24-18)12-22-19(26-17)21-5-2-6-27-7-9-28-10-8-27/h1,3-4,11-13H,2,5-10H2,(H,21,22,26)(H,23,24,25)
InChIKeyAKSMEOTWWFYYSQ-UHFFFAOYSA-N
MW444.34 g/mol
LogP3.06
Rot. Bonds7

About 4-N-(3-bromophenyl)-6-N-(3-morpholin-4-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine

4-N-(3-bromophenyl)-6-N-(3-morpholin-4-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 5328341) has the molecular formula C19H22BrN7O and a molecular weight of 444.34 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-6-N-(3-morpholin-4-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-6-N-(3-morpholin-4-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
PubChem CID5328341
Molecular FormulaC19H22BrN7O
Molecular Weight444.34 g/mol
Exact Mass443.11
IUPAC Name4-N-(3-bromophenyl)-6-N-(3-morpholin-4-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESBrc1cccc(Nc2ncnc3cnc(NCCCN4CCOCC4)nc23)c1
InChIInChI=1S/C19H22BrN7O/c20-14-3-1-4-15(11-14)25-18-17-16(23-13-24-18)12-22-19(26-17)21-5-2-6-27-7-9-28-10-8-27/h1,3-4,11-13H,2,5-10H2,(H,21,22,26)(H,23,24,25)
InChIKeyAKSMEOTWWFYYSQ-UHFFFAOYSA-N
XLogP3.06
TPSA88.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.34
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-6-N-(3-morpholin-4-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine (CID 5328341) is 4-N-(3-bromophenyl)-6-N-(3-morpholin-4-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-6-N-(3-morpholin-4-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-6-N-(3-morpholin-4-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine is Brc1cccc(Nc2ncnc3cnc(NCCCN4CCOCC4)nc23)c1.
What is the InChIKey of 4-N-(3-bromophenyl)-6-N-(3-morpholin-4-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is AKSMEOTWWFYYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN7O/c20-14-3-1-4-15(11-14)25-18-17-16(23-13-24-18)12-22-19(26-17)21-5-2-6-27-7-9-28-10-8-27/h1,3-4,11-13H,2,5-10H2,(H,21,22,26)(H,23,24,25).
What are the key properties of 4-N-(3-bromophenyl)-6-N-(3-morpholin-4-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
4-N-(3-bromophenyl)-6-N-(3-morpholin-4-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 444.34 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-6-N-(3-morpholin-4-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 5328341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).