4-chloro-N-(4-methylpiperazin-1-yl)phthalazin-1-amine

C13H16ClN5 — CID 83023436

IUPAC4-chloro-N-(4-methylpiperazin-1-yl)phthalazin-1-amine
SMILESCN1CCN(Nc2nnc(Cl)c3ccccc23)CC1
InChIInChI=1S/C13H16ClN5/c1-18-6-8-19(9-7-18)17-13-11-5-3-2-4-10(11)12(14)15-16-13/h2-5H,6-9H2,1H3,(H,16,17)
InChIKeyUJOKCBNSBQYTPH-UHFFFAOYSA-N
MW277.76 g/mol
LogP1.86
Rot. Bonds2

About 4-chloro-N-(4-methylpiperazin-1-yl)phthalazin-1-amine

4-chloro-N-(4-methylpiperazin-1-yl)phthalazin-1-amine (PubChem CID 83023436) has the molecular formula C13H16ClN5 and a molecular weight of 277.76 g/mol. Its IUPAC name is 4-chloro-N-(4-methylpiperazin-1-yl)phthalazin-1-amine.

Molecular Properties

Compound Name4-chloro-N-(4-methylpiperazin-1-yl)phthalazin-1-amine
PubChem CID83023436
Molecular FormulaC13H16ClN5
Molecular Weight277.76 g/mol
Exact Mass277.11
IUPAC Name4-chloro-N-(4-methylpiperazin-1-yl)phthalazin-1-amine
SMILESCN1CCN(Nc2nnc(Cl)c3ccccc23)CC1
InChIInChI=1S/C13H16ClN5/c1-18-6-8-19(9-7-18)17-13-11-5-3-2-4-10(11)12(14)15-16-13/h2-5H,6-9H2,1H3,(H,16,17)
InChIKeyUJOKCBNSBQYTPH-UHFFFAOYSA-N
XLogP1.86
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-methylpiperazin-1-yl)phthalazin-1-amine?
The IUPAC name of 4-chloro-N-(4-methylpiperazin-1-yl)phthalazin-1-amine (CID 83023436) is 4-chloro-N-(4-methylpiperazin-1-yl)phthalazin-1-amine.
What is the SMILES notation for 4-chloro-N-(4-methylpiperazin-1-yl)phthalazin-1-amine?
The canonical SMILES for 4-chloro-N-(4-methylpiperazin-1-yl)phthalazin-1-amine is CN1CCN(Nc2nnc(Cl)c3ccccc23)CC1.
What is the InChIKey of 4-chloro-N-(4-methylpiperazin-1-yl)phthalazin-1-amine?
The InChIKey is UJOKCBNSBQYTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5/c1-18-6-8-19(9-7-18)17-13-11-5-3-2-4-10(11)12(14)15-16-13/h2-5H,6-9H2,1H3,(H,16,17).
What are the key properties of 4-chloro-N-(4-methylpiperazin-1-yl)phthalazin-1-amine?
4-chloro-N-(4-methylpiperazin-1-yl)phthalazin-1-amine has a molecular weight of 277.76 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-methylpiperazin-1-yl)phthalazin-1-amine is sourced from PubChem (CID 83023436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).