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

C19H23BrN6 — CID 5328308

IUPAC4-N-(3-bromophenyl)-7-N-[4-(dimethylamino)butyl]pyrido[4,3-d]pyrimidine-4,7-diamine
SMILESCN(C)CCCCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIInChI=1S/C19H23BrN6/c1-26(2)9-4-3-8-21-18-11-17-16(12-22-18)19(24-13-23-17)25-15-7-5-6-14(20)10-15/h5-7,10-13H,3-4,8-9H2,1-2H3,(H,21,22)(H,23,24,25)
InChIKeyIQMLUMTUZSQCPT-UHFFFAOYSA-N
MW415.34 g/mol
LogP4.28
Rot. Bonds8

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

4-N-(3-bromophenyl)-7-N-[4-(dimethylamino)butyl]pyrido[4,3-d]pyrimidine-4,7-diamine (PubChem CID 5328308) has the molecular formula C19H23BrN6 and a molecular weight of 415.34 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-7-N-[4-(dimethylamino)butyl]pyrido[4,3-d]pyrimidine-4,7-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-7-N-[4-(dimethylamino)butyl]pyrido[4,3-d]pyrimidine-4,7-diamine
PubChem CID5328308
Molecular FormulaC19H23BrN6
Molecular Weight415.34 g/mol
Exact Mass414.12
IUPAC Name4-N-(3-bromophenyl)-7-N-[4-(dimethylamino)butyl]pyrido[4,3-d]pyrimidine-4,7-diamine
SMILESCN(C)CCCCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIInChI=1S/C19H23BrN6/c1-26(2)9-4-3-8-21-18-11-17-16(12-22-18)19(24-13-23-17)25-15-7-5-6-14(20)10-15/h5-7,10-13H,3-4,8-9H2,1-2H3,(H,21,22)(H,23,24,25)
InChIKeyIQMLUMTUZSQCPT-UHFFFAOYSA-N
XLogP4.28
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.34
LogP ≤ 54.28
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-[4-(dimethylamino)butyl]pyrido[4,3-d]pyrimidine-4,7-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-7-N-[4-(dimethylamino)butyl]pyrido[4,3-d]pyrimidine-4,7-diamine (CID 5328308) is 4-N-(3-bromophenyl)-7-N-[4-(dimethylamino)butyl]pyrido[4,3-d]pyrimidine-4,7-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-7-N-[4-(dimethylamino)butyl]pyrido[4,3-d]pyrimidine-4,7-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-7-N-[4-(dimethylamino)butyl]pyrido[4,3-d]pyrimidine-4,7-diamine is CN(C)CCCCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1.
What is the InChIKey of 4-N-(3-bromophenyl)-7-N-[4-(dimethylamino)butyl]pyrido[4,3-d]pyrimidine-4,7-diamine?
The InChIKey is IQMLUMTUZSQCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN6/c1-26(2)9-4-3-8-21-18-11-17-16(12-22-18)19(24-13-23-17)25-15-7-5-6-14(20)10-15/h5-7,10-13H,3-4,8-9H2,1-2H3,(H,21,22)(H,23,24,25).
What are the key properties of 4-N-(3-bromophenyl)-7-N-[4-(dimethylamino)butyl]pyrido[4,3-d]pyrimidine-4,7-diamine?
4-N-(3-bromophenyl)-7-N-[4-(dimethylamino)butyl]pyrido[4,3-d]pyrimidine-4,7-diamine has a molecular weight of 415.34 g/mol, XLogP of 4.28, 8 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-[4-(dimethylamino)butyl]pyrido[4,3-d]pyrimidine-4,7-diamine is sourced from PubChem (CID 5328308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).