[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate

C16H17N7O3 — CID 2605317

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)C2=CCC(=O)NN2)n1
InChIInChI=1S/C16H17N7O3/c1-9-4-2-3-5-10(9)18-16-20-12(19-15(17)21-16)8-26-14(25)11-6-7-13(24)23-22-11/h2-6,22H,7-8H2,1H3,(H,23,24)(H3,17,18,19,20,21)
InChIKeyCNAFPOSKDLABBK-UHFFFAOYSA-N
MW355.36 g/mol
LogP0.46
Rot. Bonds5

About [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate (PubChem CID 2605317) has the molecular formula C16H17N7O3 and a molecular weight of 355.36 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
PubChem CID2605317
Molecular FormulaC16H17N7O3
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)C2=CCC(=O)NN2)n1
InChIInChI=1S/C16H17N7O3/c1-9-4-2-3-5-10(9)18-16-20-12(19-15(17)21-16)8-26-14(25)11-6-7-13(24)23-22-11/h2-6,22H,7-8H2,1H3,(H,23,24)(H3,17,18,19,20,21)
InChIKeyCNAFPOSKDLABBK-UHFFFAOYSA-N
XLogP0.46
TPSA144.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
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[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-aminopyrazine-2-carboxylate
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[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2,4,5-trimethylfuran-3-carboxylate
CID 46641437
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 55374894
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-fluorobenzoate
CID 2523878
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CID 7663688
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-ethoxypyridine-3-carboxylate
CID 2497842
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(dimethylsulfamoyl)benzoate
CID 2448637
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-amino-3,5-dichlorobenzoate
CID 18226008
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chloro-6-fluorobenzoate
CID 2501059
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-phenyl-1,3-thiazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate (CID 2605317) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate is Cc1ccccc1Nc1nc(N)nc(COC(=O)C2=CCC(=O)NN2)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate?
The InChIKey is CNAFPOSKDLABBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O3/c1-9-4-2-3-5-10(9)18-16-20-12(19-15(17)21-16)8-26-14(25)11-6-7-13(24)23-22-11/h2-6,22H,7-8H2,1H3,(H,23,24)(H3,17,18,19,20,21).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate has a molecular weight of 355.36 g/mol, XLogP of 0.46, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate is sourced from PubChem (CID 2605317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).