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

C18H21BrN6 — CID 5328307

IUPAC4-N-(3-bromophenyl)-7-N-[3-(dimethylamino)propyl]pyrido[4,3-d]pyrimidine-4,7-diamine
SMILESCN(C)CCCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIInChI=1S/C18H21BrN6/c1-25(2)8-4-7-20-17-10-16-15(11-21-17)18(23-12-22-16)24-14-6-3-5-13(19)9-14/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,20,21)(H,22,23,24)
InChIKeyKQABJETUKXUAAM-UHFFFAOYSA-N
MW401.31 g/mol
LogP3.89
Rot. Bonds7

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

4-N-(3-bromophenyl)-7-N-[3-(dimethylamino)propyl]pyrido[4,3-d]pyrimidine-4,7-diamine (PubChem CID 5328307) has the molecular formula C18H21BrN6 and a molecular weight of 401.31 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-7-N-[3-(dimethylamino)propyl]pyrido[4,3-d]pyrimidine-4,7-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-7-N-[3-(dimethylamino)propyl]pyrido[4,3-d]pyrimidine-4,7-diamine
PubChem CID5328307
Molecular FormulaC18H21BrN6
Molecular Weight401.31 g/mol
Exact Mass400.10
IUPAC Name4-N-(3-bromophenyl)-7-N-[3-(dimethylamino)propyl]pyrido[4,3-d]pyrimidine-4,7-diamine
SMILESCN(C)CCCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIInChI=1S/C18H21BrN6/c1-25(2)8-4-7-20-17-10-16-15(11-21-17)18(23-12-22-16)24-14-6-3-5-13(19)9-14/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,20,21)(H,22,23,24)
InChIKeyKQABJETUKXUAAM-UHFFFAOYSA-N
XLogP3.89
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 53.89
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-[3-(dimethylamino)propyl]pyrido[4,3-d]pyrimidine-4,7-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-7-N-[3-(dimethylamino)propyl]pyrido[4,3-d]pyrimidine-4,7-diamine (CID 5328307) is 4-N-(3-bromophenyl)-7-N-[3-(dimethylamino)propyl]pyrido[4,3-d]pyrimidine-4,7-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-7-N-[3-(dimethylamino)propyl]pyrido[4,3-d]pyrimidine-4,7-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-7-N-[3-(dimethylamino)propyl]pyrido[4,3-d]pyrimidine-4,7-diamine is CN(C)CCCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1.
What is the InChIKey of 4-N-(3-bromophenyl)-7-N-[3-(dimethylamino)propyl]pyrido[4,3-d]pyrimidine-4,7-diamine?
The InChIKey is KQABJETUKXUAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN6/c1-25(2)8-4-7-20-17-10-16-15(11-21-17)18(23-12-22-16)24-14-6-3-5-13(19)9-14/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,20,21)(H,22,23,24).
What are the key properties of 4-N-(3-bromophenyl)-7-N-[3-(dimethylamino)propyl]pyrido[4,3-d]pyrimidine-4,7-diamine?
4-N-(3-bromophenyl)-7-N-[3-(dimethylamino)propyl]pyrido[4,3-d]pyrimidine-4,7-diamine has a molecular weight of 401.31 g/mol, XLogP of 3.89, 7 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-[3-(dimethylamino)propyl]pyrido[4,3-d]pyrimidine-4,7-diamine is sourced from PubChem (CID 5328307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).