N-(3-bromo-4-methylphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine

C21H17BrN4 — CID 6918616

IUPACN-(3-bromo-4-methylphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine
SMILESCc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1Br
InChIInChI=1S/C21H17BrN4/c1-14-6-7-16(13-19(14)22)24-21-18-5-3-2-4-17(18)20(25-26-21)12-15-8-10-23-11-9-15/h2-11,13H,12H2,1H3,(H,24,26)
InChIKeyGXWKSXUPEFVUOO-UHFFFAOYSA-N
MW405.30 g/mol
LogP5.43
Rot. Bonds4

About N-(3-bromo-4-methylphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine

N-(3-bromo-4-methylphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine (PubChem CID 6918616) has the molecular formula C21H17BrN4 and a molecular weight of 405.30 g/mol. Its IUPAC name is N-(3-bromo-4-methylphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine.

Molecular Properties

Compound NameN-(3-bromo-4-methylphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine
PubChem CID6918616
Molecular FormulaC21H17BrN4
Molecular Weight405.30 g/mol
Exact Mass404.06
IUPAC NameN-(3-bromo-4-methylphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine
SMILESCc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1Br
InChIInChI=1S/C21H17BrN4/c1-14-6-7-16(13-19(14)22)24-21-18-5-3-2-4-17(18)20(25-26-21)12-15-8-10-23-11-9-15/h2-11,13H,12H2,1H3,(H,24,26)
InChIKeyGXWKSXUPEFVUOO-UHFFFAOYSA-N
XLogP5.43
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.30
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methylphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine?
The IUPAC name of N-(3-bromo-4-methylphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine (CID 6918616) is N-(3-bromo-4-methylphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine.
What is the SMILES notation for N-(3-bromo-4-methylphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine?
The canonical SMILES for N-(3-bromo-4-methylphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine is Cc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1Br.
What is the InChIKey of N-(3-bromo-4-methylphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine?
The InChIKey is GXWKSXUPEFVUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4/c1-14-6-7-16(13-19(14)22)24-21-18-5-3-2-4-17(18)20(25-26-21)12-15-8-10-23-11-9-15/h2-11,13H,12H2,1H3,(H,24,26).
What are the key properties of N-(3-bromo-4-methylphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine?
N-(3-bromo-4-methylphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine has a molecular weight of 405.30 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methylphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine is sourced from PubChem (CID 6918616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).