1-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]pyrido[3,4-d]pyridazine

C13H16ClN5 — CID 87559587

IUPAC1-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]pyrido[3,4-d]pyridazine
SMILESC[C@@H]1CN[C@@H](C)CN1c1nnc(Cl)c2ccncc12
InChIInChI=1S/C13H16ClN5/c1-8-7-19(9(2)5-16-8)13-11-6-15-4-3-10(11)12(14)17-18-13/h3-4,6,8-9,16H,5,7H2,1-2H3/t8-,9+/m0/s1
InChIKeyQHBNVECHZLYWPK-DTWKUNHWSA-N
MW277.76 g/mol
LogP1.86
Rot. Bonds1

About 1-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]pyrido[3,4-d]pyridazine

1-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]pyrido[3,4-d]pyridazine (PubChem CID 87559587) has the molecular formula C13H16ClN5 and a molecular weight of 277.76 g/mol. Its IUPAC name is 1-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]pyrido[3,4-d]pyridazine.

Molecular Properties

Compound Name1-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]pyrido[3,4-d]pyridazine
PubChem CID87559587
Molecular FormulaC13H16ClN5
Molecular Weight277.76 g/mol
Exact Mass277.11
IUPAC Name1-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]pyrido[3,4-d]pyridazine
SMILESC[C@@H]1CN[C@@H](C)CN1c1nnc(Cl)c2ccncc12
InChIInChI=1S/C13H16ClN5/c1-8-7-19(9(2)5-16-8)13-11-6-15-4-3-10(11)12(14)17-18-13/h3-4,6,8-9,16H,5,7H2,1-2H3/t8-,9+/m0/s1
InChIKeyQHBNVECHZLYWPK-DTWKUNHWSA-N
XLogP1.86
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
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 1-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]pyrido[3,4-d]pyridazine?
The IUPAC name of 1-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]pyrido[3,4-d]pyridazine (CID 87559587) is 1-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]pyrido[3,4-d]pyridazine.
What is the SMILES notation for 1-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]pyrido[3,4-d]pyridazine?
The canonical SMILES for 1-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]pyrido[3,4-d]pyridazine is C[C@@H]1CN[C@@H](C)CN1c1nnc(Cl)c2ccncc12.
What is the InChIKey of 1-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]pyrido[3,4-d]pyridazine?
The InChIKey is QHBNVECHZLYWPK-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H16ClN5/c1-8-7-19(9(2)5-16-8)13-11-6-15-4-3-10(11)12(14)17-18-13/h3-4,6,8-9,16H,5,7H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of 1-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]pyrido[3,4-d]pyridazine?
1-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]pyrido[3,4-d]pyridazine has a molecular weight of 277.76 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]pyrido[3,4-d]pyridazine is sourced from PubChem (CID 87559587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).