N-(4-chlorophenyl)-4-[(2,6-dimethyl-4-pyridinyl)methyl]phthalazin-1-amine

C22H19ClN4 — CID 6326420

IUPACN-(4-chlorophenyl)-4-[(2,6-dimethyl-4-pyridinyl)methyl]phthalazin-1-amine
SMILESCc1cc(Cc2nnc(Nc3ccc(Cl)cc3)c3ccccc23)cc(C)n1
InChIInChI=1S/C22H19ClN4/c1-14-11-16(12-15(2)24-14)13-21-19-5-3-4-6-20(19)22(27-26-21)25-18-9-7-17(23)8-10-18/h3-12H,13H2,1-2H3,(H,25,27)
InChIKeyPXVHGHAKRNHTTB-UHFFFAOYSA-N
MW374.88 g/mol
LogP5.63
Rot. Bonds4

About N-(4-chlorophenyl)-4-[(2,6-dimethyl-4-pyridinyl)methyl]phthalazin-1-amine

N-(4-chlorophenyl)-4-[(2,6-dimethyl-4-pyridinyl)methyl]phthalazin-1-amine (PubChem CID 6326420) has the molecular formula C22H19ClN4 and a molecular weight of 374.88 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[(2,6-dimethyl-4-pyridinyl)methyl]phthalazin-1-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[(2,6-dimethyl-4-pyridinyl)methyl]phthalazin-1-amine
PubChem CID6326420
Molecular FormulaC22H19ClN4
Molecular Weight374.88 g/mol
Exact Mass374.13
IUPAC NameN-(4-chlorophenyl)-4-[(2,6-dimethyl-4-pyridinyl)methyl]phthalazin-1-amine
SMILESCc1cc(Cc2nnc(Nc3ccc(Cl)cc3)c3ccccc23)cc(C)n1
InChIInChI=1S/C22H19ClN4/c1-14-11-16(12-15(2)24-14)13-21-19-5-3-4-6-20(19)22(27-26-21)25-18-9-7-17(23)8-10-18/h3-12H,13H2,1-2H3,(H,25,27)
InChIKeyPXVHGHAKRNHTTB-UHFFFAOYSA-N
XLogP5.63
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.88
LogP ≤ 55.63
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-[(2,6-dimethyl-4-pyridinyl)methyl]phthalazin-1-amine?
The IUPAC name of N-(4-chlorophenyl)-4-[(2,6-dimethyl-4-pyridinyl)methyl]phthalazin-1-amine (CID 6326420) is N-(4-chlorophenyl)-4-[(2,6-dimethyl-4-pyridinyl)methyl]phthalazin-1-amine.
What is the SMILES notation for N-(4-chlorophenyl)-4-[(2,6-dimethyl-4-pyridinyl)methyl]phthalazin-1-amine?
The canonical SMILES for N-(4-chlorophenyl)-4-[(2,6-dimethyl-4-pyridinyl)methyl]phthalazin-1-amine is Cc1cc(Cc2nnc(Nc3ccc(Cl)cc3)c3ccccc23)cc(C)n1.
What is the InChIKey of N-(4-chlorophenyl)-4-[(2,6-dimethyl-4-pyridinyl)methyl]phthalazin-1-amine?
The InChIKey is PXVHGHAKRNHTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4/c1-14-11-16(12-15(2)24-14)13-21-19-5-3-4-6-20(19)22(27-26-21)25-18-9-7-17(23)8-10-18/h3-12H,13H2,1-2H3,(H,25,27).
What are the key properties of N-(4-chlorophenyl)-4-[(2,6-dimethyl-4-pyridinyl)methyl]phthalazin-1-amine?
N-(4-chlorophenyl)-4-[(2,6-dimethyl-4-pyridinyl)methyl]phthalazin-1-amine has a molecular weight of 374.88 g/mol, XLogP of 5.63, 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-[(2,6-dimethyl-4-pyridinyl)methyl]phthalazin-1-amine is sourced from PubChem (CID 6326420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).