4-N-(3-bromoquinolin-8-yl)-6-chloropyrimidine-4,5-diamine

C13H9BrClN5 — CID 116783130

IUPAC4-N-(3-bromoquinolin-8-yl)-6-chloropyrimidine-4,5-diamine
SMILESNc1c(Cl)ncnc1Nc1cccc2cc(Br)cnc12
InChIInChI=1S/C13H9BrClN5/c14-8-4-7-2-1-3-9(11(7)17-5-8)20-13-10(16)12(15)18-6-19-13/h1-6H,16H2,(H,18,19,20)
InChIKeySEGQDTTZLDAWIF-UHFFFAOYSA-N
MW350.61 g/mol
LogP3.77
Rot. Bonds2

About 4-N-(3-bromoquinolin-8-yl)-6-chloropyrimidine-4,5-diamine

4-N-(3-bromoquinolin-8-yl)-6-chloropyrimidine-4,5-diamine (PubChem CID 116783130) has the molecular formula C13H9BrClN5 and a molecular weight of 350.61 g/mol. Its IUPAC name is 4-N-(3-bromoquinolin-8-yl)-6-chloropyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(3-bromoquinolin-8-yl)-6-chloropyrimidine-4,5-diamine
PubChem CID116783130
Molecular FormulaC13H9BrClN5
Molecular Weight350.61 g/mol
Exact Mass348.97
IUPAC Name4-N-(3-bromoquinolin-8-yl)-6-chloropyrimidine-4,5-diamine
SMILESNc1c(Cl)ncnc1Nc1cccc2cc(Br)cnc12
InChIInChI=1S/C13H9BrClN5/c14-8-4-7-2-1-3-9(11(7)17-5-8)20-13-10(16)12(15)18-6-19-13/h1-6H,16H2,(H,18,19,20)
InChIKeySEGQDTTZLDAWIF-UHFFFAOYSA-N
XLogP3.77
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.61
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromoquinolin-8-yl)-6-chloropyrimidine-4,5-diamine?
The IUPAC name of 4-N-(3-bromoquinolin-8-yl)-6-chloropyrimidine-4,5-diamine (CID 116783130) is 4-N-(3-bromoquinolin-8-yl)-6-chloropyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(3-bromoquinolin-8-yl)-6-chloropyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(3-bromoquinolin-8-yl)-6-chloropyrimidine-4,5-diamine is Nc1c(Cl)ncnc1Nc1cccc2cc(Br)cnc12.
What is the InChIKey of 4-N-(3-bromoquinolin-8-yl)-6-chloropyrimidine-4,5-diamine?
The InChIKey is SEGQDTTZLDAWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN5/c14-8-4-7-2-1-3-9(11(7)17-5-8)20-13-10(16)12(15)18-6-19-13/h1-6H,16H2,(H,18,19,20).
What are the key properties of 4-N-(3-bromoquinolin-8-yl)-6-chloropyrimidine-4,5-diamine?
4-N-(3-bromoquinolin-8-yl)-6-chloropyrimidine-4,5-diamine has a molecular weight of 350.61 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromoquinolin-8-yl)-6-chloropyrimidine-4,5-diamine is sourced from PubChem (CID 116783130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).