4-N-(3-bromophenyl)-6-N-(3-imidazol-1-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine

C18H17BrN8 — CID 5328343

IUPAC4-N-(3-bromophenyl)-6-N-(3-imidazol-1-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESBrc1cccc(Nc2ncnc3cnc(NCCCn4ccnc4)nc23)c1
InChIInChI=1S/C18H17BrN8/c19-13-3-1-4-14(9-13)25-17-16-15(23-11-24-17)10-22-18(26-16)21-5-2-7-27-8-6-20-12-27/h1,3-4,6,8-12H,2,5,7H2,(H,21,22,26)(H,23,24,25)
InChIKeyPHVFHKTZGHFXKK-UHFFFAOYSA-N
MW425.29 g/mol
LogP3.62
Rot. Bonds7

About 4-N-(3-bromophenyl)-6-N-(3-imidazol-1-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine

4-N-(3-bromophenyl)-6-N-(3-imidazol-1-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 5328343) has the molecular formula C18H17BrN8 and a molecular weight of 425.29 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-6-N-(3-imidazol-1-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-6-N-(3-imidazol-1-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
PubChem CID5328343
Molecular FormulaC18H17BrN8
Molecular Weight425.29 g/mol
Exact Mass424.08
IUPAC Name4-N-(3-bromophenyl)-6-N-(3-imidazol-1-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESBrc1cccc(Nc2ncnc3cnc(NCCCn4ccnc4)nc23)c1
InChIInChI=1S/C18H17BrN8/c19-13-3-1-4-14(9-13)25-17-16-15(23-11-24-17)10-22-18(26-16)21-5-2-7-27-8-6-20-12-27/h1,3-4,6,8-12H,2,5,7H2,(H,21,22,26)(H,23,24,25)
InChIKeyPHVFHKTZGHFXKK-UHFFFAOYSA-N
XLogP3.62
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 53.62
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-imidazol-1-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-6-N-(3-imidazol-1-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine (CID 5328343) is 4-N-(3-bromophenyl)-6-N-(3-imidazol-1-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-6-N-(3-imidazol-1-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-6-N-(3-imidazol-1-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine is Brc1cccc(Nc2ncnc3cnc(NCCCn4ccnc4)nc23)c1.
What is the InChIKey of 4-N-(3-bromophenyl)-6-N-(3-imidazol-1-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is PHVFHKTZGHFXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN8/c19-13-3-1-4-14(9-13)25-17-16-15(23-11-24-17)10-22-18(26-16)21-5-2-7-27-8-6-20-12-27/h1,3-4,6,8-12H,2,5,7H2,(H,21,22,26)(H,23,24,25).
What are the key properties of 4-N-(3-bromophenyl)-6-N-(3-imidazol-1-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
4-N-(3-bromophenyl)-6-N-(3-imidazol-1-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 425.29 g/mol, XLogP of 3.62, 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-imidazol-1-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 5328343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).