methyl 6-chloro-4-(quinolin-6-ylmethylamino)pyridazine-3-carboxylate

C16H13ClN4O2 — CID 171090681

IUPACmethyl 6-chloro-4-(quinolin-6-ylmethylamino)pyridazine-3-carboxylate
SMILESCOC(=O)c1nnc(Cl)cc1NCc1ccc2ncccc2c1
InChIInChI=1S/C16H13ClN4O2/c1-23-16(22)15-13(8-14(17)20-21-15)19-9-10-4-5-12-11(7-10)3-2-6-18-12/h2-8H,9H2,1H3,(H,19,20)
InChIKeyWKERHMKNDLWXJT-UHFFFAOYSA-N
MW328.76 g/mol
LogP3.08
Rot. Bonds4

About methyl 6-chloro-4-(quinolin-6-ylmethylamino)pyridazine-3-carboxylate

methyl 6-chloro-4-(quinolin-6-ylmethylamino)pyridazine-3-carboxylate (PubChem CID 171090681) has the molecular formula C16H13ClN4O2 and a molecular weight of 328.76 g/mol. Its IUPAC name is methyl 6-chloro-4-(quinolin-6-ylmethylamino)pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-4-(quinolin-6-ylmethylamino)pyridazine-3-carboxylate
PubChem CID171090681
Molecular FormulaC16H13ClN4O2
Molecular Weight328.76 g/mol
Exact Mass328.07
IUPAC Namemethyl 6-chloro-4-(quinolin-6-ylmethylamino)pyridazine-3-carboxylate
SMILESCOC(=O)c1nnc(Cl)cc1NCc1ccc2ncccc2c1
InChIInChI=1S/C16H13ClN4O2/c1-23-16(22)15-13(8-14(17)20-21-15)19-9-10-4-5-12-11(7-10)3-2-6-18-12/h2-8H,9H2,1H3,(H,19,20)
InChIKeyWKERHMKNDLWXJT-UHFFFAOYSA-N
XLogP3.08
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-4-(quinolin-6-ylmethylamino)pyridazine-3-carboxamide
CID 171090525
2-(quinolin-6-ylmethylamino)benzoic acid
CID 63969915
2-ethyl-N-(quinolin-6-ylmethyl)aniline
CID 28521209
2,2-dimethyl-N-(quinolin-6-ylmethyl)propanamide
CID 110470774
2-bromo-4-chloro-N-(quinolin-6-ylmethyl)aniline
CID 81263311
2,4-dimethyl-N-(quinolin-6-ylmethyl)aniline
CID 28776204
6-chloro-3-nitro-2-N-(quinolin-6-ylmethyl)pyridine-2,4-diamine
CID 86671447
2-fluoro-5-methyl-N-(quinolin-6-ylmethyl)aniline
CID 28968475
3,5-dimethyl-N-(quinolin-6-ylmethyl)aniline
CID 28776356
tert-butyl N-[6-chloro-3-nitro-2-(quinolin-6-ylmethyl)-4-pyridinyl]carbamate
CID 174810771
ethyl 2-oxo-3-quinolin-6-ylpropanoate
CID 170993998
methyl 4-quinolin-6-ylbutanoate
CID 116997352

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-4-(quinolin-6-ylmethylamino)pyridazine-3-carboxylate?
The IUPAC name of methyl 6-chloro-4-(quinolin-6-ylmethylamino)pyridazine-3-carboxylate (CID 171090681) is methyl 6-chloro-4-(quinolin-6-ylmethylamino)pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-4-(quinolin-6-ylmethylamino)pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-chloro-4-(quinolin-6-ylmethylamino)pyridazine-3-carboxylate is COC(=O)c1nnc(Cl)cc1NCc1ccc2ncccc2c1.
What is the InChIKey of methyl 6-chloro-4-(quinolin-6-ylmethylamino)pyridazine-3-carboxylate?
The InChIKey is WKERHMKNDLWXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2/c1-23-16(22)15-13(8-14(17)20-21-15)19-9-10-4-5-12-11(7-10)3-2-6-18-12/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of methyl 6-chloro-4-(quinolin-6-ylmethylamino)pyridazine-3-carboxylate?
methyl 6-chloro-4-(quinolin-6-ylmethylamino)pyridazine-3-carboxylate has a molecular weight of 328.76 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-4-(quinolin-6-ylmethylamino)pyridazine-3-carboxylate is sourced from PubChem (CID 171090681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).