N'-[2-bromo-7-(4-methoxyphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine

C18H19BrN4O — CID 44565802

IUPACN'-[2-bromo-7-(4-methoxyphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine
SMILESCOc1ccc(-c2cc3nc(Br)ccc3c(NCCCN)n2)cc1
InChIInChI=1S/C18H19BrN4O/c1-24-13-5-3-12(4-6-13)15-11-16-14(7-8-17(19)22-16)18(23-15)21-10-2-9-20/h3-8,11H,2,9-10,20H2,1H3,(H,21,23)
InChIKeyFIVSPFBKRAKGCH-UHFFFAOYSA-N
MW387.28 g/mol
LogP3.83
Rot. Bonds6

About N'-[2-bromo-7-(4-methoxyphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine

N'-[2-bromo-7-(4-methoxyphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine (PubChem CID 44565802) has the molecular formula C18H19BrN4O and a molecular weight of 387.28 g/mol. Its IUPAC name is N'-[2-bromo-7-(4-methoxyphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-bromo-7-(4-methoxyphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine
PubChem CID44565802
Molecular FormulaC18H19BrN4O
Molecular Weight387.28 g/mol
Exact Mass386.07
IUPAC NameN'-[2-bromo-7-(4-methoxyphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine
SMILESCOc1ccc(-c2cc3nc(Br)ccc3c(NCCCN)n2)cc1
InChIInChI=1S/C18H19BrN4O/c1-24-13-5-3-12(4-6-13)15-11-16-14(7-8-17(19)22-16)18(23-15)21-10-2-9-20/h3-8,11H,2,9-10,20H2,1H3,(H,21,23)
InChIKeyFIVSPFBKRAKGCH-UHFFFAOYSA-N
XLogP3.83
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-bromo-7-(4-methoxyphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine?
The IUPAC name of N'-[2-bromo-7-(4-methoxyphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine (CID 44565802) is N'-[2-bromo-7-(4-methoxyphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[2-bromo-7-(4-methoxyphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine?
The canonical SMILES for N'-[2-bromo-7-(4-methoxyphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine is COc1ccc(-c2cc3nc(Br)ccc3c(NCCCN)n2)cc1.
What is the InChIKey of N'-[2-bromo-7-(4-methoxyphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine?
The InChIKey is FIVSPFBKRAKGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O/c1-24-13-5-3-12(4-6-13)15-11-16-14(7-8-17(19)22-16)18(23-15)21-10-2-9-20/h3-8,11H,2,9-10,20H2,1H3,(H,21,23).
What are the key properties of N'-[2-bromo-7-(4-methoxyphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine?
N'-[2-bromo-7-(4-methoxyphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine has a molecular weight of 387.28 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-bromo-7-(4-methoxyphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine is sourced from PubChem (CID 44565802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).