N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;dihydrochloride

C20H17Cl3N4 — CID 22386467

IUPACN-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;dihydrochloride
SMILESCl.Cl.Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIInChI=1S/C20H15ClN4.2ClH/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14;;/h1-12H,13H2,(H,23,25);2*1H
InChIKeyAZUQEHCMDUSRLH-UHFFFAOYSA-N
MW419.74 g/mol
LogP5.86
Rot. Bonds4

About N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;dihydrochloride

N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;dihydrochloride (PubChem CID 22386467) has the molecular formula C20H17Cl3N4 and a molecular weight of 419.74 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;dihydrochloride.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;dihydrochloride
PubChem CID22386467
Molecular FormulaC20H17Cl3N4
Molecular Weight419.74 g/mol
Exact Mass418.05
IUPAC NameN-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;dihydrochloride
SMILESCl.Cl.Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIInChI=1S/C20H15ClN4.2ClH/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14;;/h1-12H,13H2,(H,23,25);2*1H
InChIKeyAZUQEHCMDUSRLH-UHFFFAOYSA-N
XLogP5.86
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.74
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;dihydrochloride?
The IUPAC name of N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;dihydrochloride (CID 22386467) is N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;dihydrochloride.
What is the SMILES notation for N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;dihydrochloride?
The canonical SMILES for N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;dihydrochloride is Cl.Cl.Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1.
What is the InChIKey of N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;dihydrochloride?
The InChIKey is AZUQEHCMDUSRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4.2ClH/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14;;/h1-12H,13H2,(H,23,25);2*1H.
What are the key properties of N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;dihydrochloride?
N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;dihydrochloride has a molecular weight of 419.74 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;dihydrochloride is sourced from PubChem (CID 22386467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).