4-N-(3-bromophenyl)-7-N-[5-(dimethylamino)pentyl]pyrido[4,3-d]pyrimidine-4,7-diamine

C20H25BrN6 — CID 5328309

IUPAC4-N-(3-bromophenyl)-7-N-[5-(dimethylamino)pentyl]pyrido[4,3-d]pyrimidine-4,7-diamine
SMILESCN(C)CCCCCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIInChI=1S/C20H25BrN6/c1-27(2)10-5-3-4-9-22-19-12-18-17(13-23-19)20(25-14-24-18)26-16-8-6-7-15(21)11-16/h6-8,11-14H,3-5,9-10H2,1-2H3,(H,22,23)(H,24,25,26)
InChIKeyQAUQFKRIRRUBIU-UHFFFAOYSA-N
MW429.37 g/mol
LogP4.67
Rot. Bonds9

About 4-N-(3-bromophenyl)-7-N-[5-(dimethylamino)pentyl]pyrido[4,3-d]pyrimidine-4,7-diamine

4-N-(3-bromophenyl)-7-N-[5-(dimethylamino)pentyl]pyrido[4,3-d]pyrimidine-4,7-diamine (PubChem CID 5328309) has the molecular formula C20H25BrN6 and a molecular weight of 429.37 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-7-N-[5-(dimethylamino)pentyl]pyrido[4,3-d]pyrimidine-4,7-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-7-N-[5-(dimethylamino)pentyl]pyrido[4,3-d]pyrimidine-4,7-diamine
PubChem CID5328309
Molecular FormulaC20H25BrN6
Molecular Weight429.37 g/mol
Exact Mass428.13
IUPAC Name4-N-(3-bromophenyl)-7-N-[5-(dimethylamino)pentyl]pyrido[4,3-d]pyrimidine-4,7-diamine
SMILESCN(C)CCCCCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIInChI=1S/C20H25BrN6/c1-27(2)10-5-3-4-9-22-19-12-18-17(13-23-19)20(25-14-24-18)26-16-8-6-7-15(21)11-16/h6-8,11-14H,3-5,9-10H2,1-2H3,(H,22,23)(H,24,25,26)
InChIKeyQAUQFKRIRRUBIU-UHFFFAOYSA-N
XLogP4.67
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-7-N-[5-(dimethylamino)pentyl]pyrido[4,3-d]pyrimidine-4,7-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-7-N-[5-(dimethylamino)pentyl]pyrido[4,3-d]pyrimidine-4,7-diamine (CID 5328309) is 4-N-(3-bromophenyl)-7-N-[5-(dimethylamino)pentyl]pyrido[4,3-d]pyrimidine-4,7-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-7-N-[5-(dimethylamino)pentyl]pyrido[4,3-d]pyrimidine-4,7-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-7-N-[5-(dimethylamino)pentyl]pyrido[4,3-d]pyrimidine-4,7-diamine is CN(C)CCCCCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1.
What is the InChIKey of 4-N-(3-bromophenyl)-7-N-[5-(dimethylamino)pentyl]pyrido[4,3-d]pyrimidine-4,7-diamine?
The InChIKey is QAUQFKRIRRUBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN6/c1-27(2)10-5-3-4-9-22-19-12-18-17(13-23-19)20(25-14-24-18)26-16-8-6-7-15(21)11-16/h6-8,11-14H,3-5,9-10H2,1-2H3,(H,22,23)(H,24,25,26).
What are the key properties of 4-N-(3-bromophenyl)-7-N-[5-(dimethylamino)pentyl]pyrido[4,3-d]pyrimidine-4,7-diamine?
4-N-(3-bromophenyl)-7-N-[5-(dimethylamino)pentyl]pyrido[4,3-d]pyrimidine-4,7-diamine has a molecular weight of 429.37 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-7-N-[5-(dimethylamino)pentyl]pyrido[4,3-d]pyrimidine-4,7-diamine is sourced from PubChem (CID 5328309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).