N-(3-bromophenyl)-6-chloropyrido[3,4-d]pyrimidin-4-amine

C13H8BrClN4 — CID 5328259

IUPACN-(3-bromophenyl)-6-chloropyrido[3,4-d]pyrimidin-4-amine
SMILESClc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C13H8BrClN4/c14-8-2-1-3-9(4-8)19-13-10-5-12(15)16-6-11(10)17-7-18-13/h1-7H,(H,17,18,19)
InChIKeyAPXDAYLGZSXVDB-UHFFFAOYSA-N
MW335.59 g/mol
LogP4.18
Rot. Bonds2

About N-(3-bromophenyl)-6-chloropyrido[3,4-d]pyrimidin-4-amine

N-(3-bromophenyl)-6-chloropyrido[3,4-d]pyrimidin-4-amine (PubChem CID 5328259) has the molecular formula C13H8BrClN4 and a molecular weight of 335.59 g/mol. Its IUPAC name is N-(3-bromophenyl)-6-chloropyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-6-chloropyrido[3,4-d]pyrimidin-4-amine
PubChem CID5328259
Molecular FormulaC13H8BrClN4
Molecular Weight335.59 g/mol
Exact Mass333.96
IUPAC NameN-(3-bromophenyl)-6-chloropyrido[3,4-d]pyrimidin-4-amine
SMILESClc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C13H8BrClN4/c14-8-2-1-3-9(4-8)19-13-10-5-12(15)16-6-11(10)17-7-18-13/h1-7H,(H,17,18,19)
InChIKeyAPXDAYLGZSXVDB-UHFFFAOYSA-N
XLogP4.18
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.59
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-6-chloropyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(3-bromophenyl)-6-chloropyrido[3,4-d]pyrimidin-4-amine (CID 5328259) is N-(3-bromophenyl)-6-chloropyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-6-chloropyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-bromophenyl)-6-chloropyrido[3,4-d]pyrimidin-4-amine is Clc1cc2c(Nc3cccc(Br)c3)ncnc2cn1.
What is the InChIKey of N-(3-bromophenyl)-6-chloropyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is APXDAYLGZSXVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClN4/c14-8-2-1-3-9(4-8)19-13-10-5-12(15)16-6-11(10)17-7-18-13/h1-7H,(H,17,18,19).
What are the key properties of N-(3-bromophenyl)-6-chloropyrido[3,4-d]pyrimidin-4-amine?
N-(3-bromophenyl)-6-chloropyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 335.59 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-6-chloropyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 5328259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).