methyl 3-[[6-[butyl(methyl)carbamoyl]pyridazin-3-yl]amino]-4-chlorobenzoate

C18H21ClN4O3 — CID 109125728

IUPACmethyl 3-[[6-[butyl(methyl)carbamoyl]pyridazin-3-yl]amino]-4-chlorobenzoate
SMILESCCCCN(C)C(=O)c1ccc(Nc2cc(C(=O)OC)ccc2Cl)nn1
InChIInChI=1S/C18H21ClN4O3/c1-4-5-10-23(2)17(24)14-8-9-16(22-21-14)20-15-11-12(18(25)26-3)6-7-13(15)19/h6-9,11H,4-5,10H2,1-3H3,(H,20,22)
InChIKeyZMCZZTJZFFCMBU-UHFFFAOYSA-N
MW376.84 g/mol
LogP3.53
Rot. Bonds7

About methyl 3-[[6-[butyl(methyl)carbamoyl]pyridazin-3-yl]amino]-4-chlorobenzoate

methyl 3-[[6-[butyl(methyl)carbamoyl]pyridazin-3-yl]amino]-4-chlorobenzoate (PubChem CID 109125728) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is methyl 3-[[6-[butyl(methyl)carbamoyl]pyridazin-3-yl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[6-[butyl(methyl)carbamoyl]pyridazin-3-yl]amino]-4-chlorobenzoate
PubChem CID109125728
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Namemethyl 3-[[6-[butyl(methyl)carbamoyl]pyridazin-3-yl]amino]-4-chlorobenzoate
SMILESCCCCN(C)C(=O)c1ccc(Nc2cc(C(=O)OC)ccc2Cl)nn1
InChIInChI=1S/C18H21ClN4O3/c1-4-5-10-23(2)17(24)14-8-9-16(22-21-14)20-15-11-12(18(25)26-3)6-7-13(15)19/h6-9,11H,4-5,10H2,1-3H3,(H,20,22)
InChIKeyZMCZZTJZFFCMBU-UHFFFAOYSA-N
XLogP3.53
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-butyl-6-(3,5-dichloroanilino)-N-methylpyridazine-3-carboxamide
CID 109125752
methyl 3-[[6-(butanoylamino)pyridazin-3-yl]amino]-4-chlorobenzoate
CID 113049521
methyl 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoate
CID 108990819
methyl 3-[[6-(butan-2-ylcarbamoyl)pyridazin-3-yl]amino]-4-chlorobenzoate
CID 109111681
N-butyl-6-(2,5-dimethoxyanilino)-N-methylpyridazine-3-carboxamide
CID 109125715
N-butyl-6-(3-chloro-4-methylanilino)-N-methylpyridazine-3-carboxamide
CID 109125701
methyl 3-[[6-[butyl(methyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 112864253
N-butyl-6-(3-chloro-4-fluoroanilino)-N-methylpyridazine-3-carboxamide
CID 109125702
methyl 4-chloro-3-[[6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]amino]benzoate
CID 109112030
N-butyl-N-methyl-6-(2-propan-2-ylanilino)pyridazine-3-carboxamide
CID 109125688
methyl 4-chloro-3-[[6-(cyclopentylcarbamoyl)pyridazin-3-yl]amino]benzoate
CID 109112404
methyl 4-chloro-3-[[6-[(3-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109126986

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-[butyl(methyl)carbamoyl]pyridazin-3-yl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[6-[butyl(methyl)carbamoyl]pyridazin-3-yl]amino]-4-chlorobenzoate (CID 109125728) is methyl 3-[[6-[butyl(methyl)carbamoyl]pyridazin-3-yl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[6-[butyl(methyl)carbamoyl]pyridazin-3-yl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[6-[butyl(methyl)carbamoyl]pyridazin-3-yl]amino]-4-chlorobenzoate is CCCCN(C)C(=O)c1ccc(Nc2cc(C(=O)OC)ccc2Cl)nn1.
What is the InChIKey of methyl 3-[[6-[butyl(methyl)carbamoyl]pyridazin-3-yl]amino]-4-chlorobenzoate?
The InChIKey is ZMCZZTJZFFCMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-4-5-10-23(2)17(24)14-8-9-16(22-21-14)20-15-11-12(18(25)26-3)6-7-13(15)19/h6-9,11H,4-5,10H2,1-3H3,(H,20,22).
What are the key properties of methyl 3-[[6-[butyl(methyl)carbamoyl]pyridazin-3-yl]amino]-4-chlorobenzoate?
methyl 3-[[6-[butyl(methyl)carbamoyl]pyridazin-3-yl]amino]-4-chlorobenzoate has a molecular weight of 376.84 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-[butyl(methyl)carbamoyl]pyridazin-3-yl]amino]-4-chlorobenzoate is sourced from PubChem (CID 109125728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).