N-(4-chloro-3-methoxyphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine

C21H17ClN4O — CID 6419393

IUPACN-(4-chloro-3-methoxyphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine
SMILESCOc1cc(Nc2nnc(Cc3ccncc3)c3ccccc23)ccc1Cl
InChIInChI=1S/C21H17ClN4O/c1-27-20-13-15(6-7-18(20)22)24-21-17-5-3-2-4-16(17)19(25-26-21)12-14-8-10-23-11-9-14/h2-11,13H,12H2,1H3,(H,24,26)
InChIKeyCAGNWIMSXINYME-UHFFFAOYSA-N
MW376.85 g/mol
LogP5.02
Rot. Bonds5

About N-(4-chloro-3-methoxyphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine

N-(4-chloro-3-methoxyphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine (PubChem CID 6419393) has the molecular formula C21H17ClN4O and a molecular weight of 376.85 g/mol. Its IUPAC name is N-(4-chloro-3-methoxyphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine.

Molecular Properties

Compound NameN-(4-chloro-3-methoxyphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine
PubChem CID6419393
Molecular FormulaC21H17ClN4O
Molecular Weight376.85 g/mol
Exact Mass376.11
IUPAC NameN-(4-chloro-3-methoxyphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine
SMILESCOc1cc(Nc2nnc(Cc3ccncc3)c3ccccc23)ccc1Cl
InChIInChI=1S/C21H17ClN4O/c1-27-20-13-15(6-7-18(20)22)24-21-17-5-3-2-4-16(17)19(25-26-21)12-14-8-10-23-11-9-14/h2-11,13H,12H2,1H3,(H,24,26)
InChIKeyCAGNWIMSXINYME-UHFFFAOYSA-N
XLogP5.02
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.85
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methoxyphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine?
The IUPAC name of N-(4-chloro-3-methoxyphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine (CID 6419393) is N-(4-chloro-3-methoxyphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine.
What is the SMILES notation for N-(4-chloro-3-methoxyphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine?
The canonical SMILES for N-(4-chloro-3-methoxyphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine is COc1cc(Nc2nnc(Cc3ccncc3)c3ccccc23)ccc1Cl.
What is the InChIKey of N-(4-chloro-3-methoxyphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine?
The InChIKey is CAGNWIMSXINYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O/c1-27-20-13-15(6-7-18(20)22)24-21-17-5-3-2-4-16(17)19(25-26-21)12-14-8-10-23-11-9-14/h2-11,13H,12H2,1H3,(H,24,26).
What are the key properties of N-(4-chloro-3-methoxyphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine?
N-(4-chloro-3-methoxyphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine has a molecular weight of 376.85 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methoxyphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine is sourced from PubChem (CID 6419393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).