methyl N-[4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]phenyl]-N-methylcarbamate

C18H21N5O2 — CID 133360147

IUPACmethyl N-[4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]phenyl]-N-methylcarbamate
SMILESCCc1nnc(Nc2ccc(N(C)C(=O)OC)cc2)c(C#N)c1CC
InChIInChI=1S/C18H21N5O2/c1-5-14-15(11-19)17(22-21-16(14)6-2)20-12-7-9-13(10-8-12)23(3)18(24)25-4/h7-10H,5-6H2,1-4H3,(H,20,22)
InChIKeyDTXHIBVSHYLJAW-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.42
Rot. Bonds5

About methyl N-[4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]phenyl]-N-methylcarbamate

methyl N-[4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]phenyl]-N-methylcarbamate (PubChem CID 133360147) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is methyl N-[4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]phenyl]-N-methylcarbamate
PubChem CID133360147
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Namemethyl N-[4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]phenyl]-N-methylcarbamate
SMILESCCc1nnc(Nc2ccc(N(C)C(=O)OC)cc2)c(C#N)c1CC
InChIInChI=1S/C18H21N5O2/c1-5-14-15(11-19)17(22-21-16(14)6-2)20-12-7-9-13(10-8-12)23(3)18(24)25-4/h7-10H,5-6H2,1-4H3,(H,20,22)
InChIKeyDTXHIBVSHYLJAW-UHFFFAOYSA-N
XLogP3.42
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(2-cyanopropan-2-yl)anilino]-5,6-diethylpyridazine-4-carbonitrile
CID 133373625
methyl N-[4-[(3-cyanopyrazin-2-yl)amino]phenyl]-N-methylcarbamate
CID 133284152
N-[[3-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]phenyl]methyl]-N-methylacetamide
CID 75379454
3-(3-bromo-4-methylanilino)-5,6-diethylpyridazine-4-carbonitrile
CID 80504590
methyl 2-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]acetate
CID 80509437
5,6-diethyl-3-[(1-ethylpyrazol-4-yl)amino]pyridazine-4-carbonitrile
CID 80509479
3-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]-N,N-dimethylpropanamide
CID 80510567
3-[2-[4-(dimethylamino)phenyl]ethylamino]-5,6-diethylpyridazine-4-carbonitrile
CID 133360889
3-(2-chloro-4-iodoanilino)-5,6-diethylpyridazine-4-carbonitrile
CID 107606703
3-(4-chloro-2-methylanilino)-5,6-diethylpyridazine-4-carbonitrile
CID 80508584
2-[4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]pyrazol-1-yl]-N-cyclopentylacetamide
CID 133360496
2-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]-N-methylacetamide
CID 80509499

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]phenyl]-N-methylcarbamate?
The IUPAC name of methyl N-[4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]phenyl]-N-methylcarbamate (CID 133360147) is methyl N-[4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]phenyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]phenyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]phenyl]-N-methylcarbamate is CCc1nnc(Nc2ccc(N(C)C(=O)OC)cc2)c(C#N)c1CC.
What is the InChIKey of methyl N-[4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]phenyl]-N-methylcarbamate?
The InChIKey is DTXHIBVSHYLJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-5-14-15(11-19)17(22-21-16(14)6-2)20-12-7-9-13(10-8-12)23(3)18(24)25-4/h7-10H,5-6H2,1-4H3,(H,20,22).
What are the key properties of methyl N-[4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]phenyl]-N-methylcarbamate?
methyl N-[4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]phenyl]-N-methylcarbamate has a molecular weight of 339.40 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]phenyl]-N-methylcarbamate is sourced from PubChem (CID 133360147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).