methyl 2-amino-4-methyl-5-pyridazin-3-ylbenzoate;N-(7-methyl-2,4-dioxo-6-pyridazin-3-yl-1H-quinazolin-3-yl)methanesulfonamide

C27H26N8O6S — CID 161168900

IUPACmethyl 2-amino-4-methyl-5-pyridazin-3-ylbenzoate;N-(7-methyl-2,4-dioxo-6-pyridazin-3-yl-1H-quinazolin-3-yl)methanesulfonamide
SMILESCOC(=O)c1cc(-c2cccnn2)c(C)cc1N.Cc1cc2[nH]c(=O)n(NS(C)(=O)=O)c(=O)c2cc1-c1cccnn1
InChIInChI=1S/C14H13N5O4S.C13H13N3O2/c1-8-6-12-10(7-9(8)11-4-3-5-15-17-11)13(20)19(14(21)16-12)18-24(2,22)23;1-8-6-11(14)10(13(17)18-2)7-9(8)12-4-3-5-15-16-12/h3-7,18H,1-2H3,(H,16,21);3-7H,14H2,1-2H3
InChIKeyUQXNFMSBADJNGP-UHFFFAOYSA-N
MW590.62 g/mol
LogP1.78
Rot. Bonds5

About methyl 2-amino-4-methyl-5-pyridazin-3-ylbenzoate;N-(7-methyl-2,4-dioxo-6-pyridazin-3-yl-1H-quinazolin-3-yl)methanesulfonamide

methyl 2-amino-4-methyl-5-pyridazin-3-ylbenzoate;N-(7-methyl-2,4-dioxo-6-pyridazin-3-yl-1H-quinazolin-3-yl)methanesulfonamide (PubChem CID 161168900) has the molecular formula C27H26N8O6S and a molecular weight of 590.62 g/mol. Its IUPAC name is methyl 2-amino-4-methyl-5-pyridazin-3-ylbenzoate;N-(7-methyl-2,4-dioxo-6-pyridazin-3-yl-1H-quinazolin-3-yl)methanesulfonamide.

Molecular Properties

Compound Namemethyl 2-amino-4-methyl-5-pyridazin-3-ylbenzoate;N-(7-methyl-2,4-dioxo-6-pyridazin-3-yl-1H-quinazolin-3-yl)methanesulfonamide
PubChem CID161168900
Molecular FormulaC27H26N8O6S
Molecular Weight590.62 g/mol
Exact Mass590.17
IUPAC Namemethyl 2-amino-4-methyl-5-pyridazin-3-ylbenzoate;N-(7-methyl-2,4-dioxo-6-pyridazin-3-yl-1H-quinazolin-3-yl)methanesulfonamide
SMILESCOC(=O)c1cc(-c2cccnn2)c(C)cc1N.Cc1cc2[nH]c(=O)n(NS(C)(=O)=O)c(=O)c2cc1-c1cccnn1
InChIInChI=1S/C14H13N5O4S.C13H13N3O2/c1-8-6-12-10(7-9(8)11-4-3-5-15-17-11)13(20)19(14(21)16-12)18-24(2,22)23;1-8-6-11(14)10(13(17)18-2)7-9(8)12-4-3-5-15-16-12/h3-7,18H,1-2H3,(H,16,21);3-7H,14H2,1-2H3
InChIKeyUQXNFMSBADJNGP-UHFFFAOYSA-N
XLogP1.78
TPSA204.91 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.62
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 2-amino-4-methyl-5-pyridazin-3-ylbenzoate;N-(7-methyl-2,4-dioxo-6-pyridazin-3-yl-1H-quinazolin-3-yl)methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-methyl-5-pyridazin-3-ylbenzoate;N-(7-methyl-2,4-dioxo-6-pyridazin-3-yl-1H-quinazolin-3-yl)methanesulfonamide?
The IUPAC name of methyl 2-amino-4-methyl-5-pyridazin-3-ylbenzoate;N-(7-methyl-2,4-dioxo-6-pyridazin-3-yl-1H-quinazolin-3-yl)methanesulfonamide (CID 161168900) is methyl 2-amino-4-methyl-5-pyridazin-3-ylbenzoate;N-(7-methyl-2,4-dioxo-6-pyridazin-3-yl-1H-quinazolin-3-yl)methanesulfonamide.
What is the SMILES notation for methyl 2-amino-4-methyl-5-pyridazin-3-ylbenzoate;N-(7-methyl-2,4-dioxo-6-pyridazin-3-yl-1H-quinazolin-3-yl)methanesulfonamide?
The canonical SMILES for methyl 2-amino-4-methyl-5-pyridazin-3-ylbenzoate;N-(7-methyl-2,4-dioxo-6-pyridazin-3-yl-1H-quinazolin-3-yl)methanesulfonamide is COC(=O)c1cc(-c2cccnn2)c(C)cc1N.Cc1cc2[nH]c(=O)n(NS(C)(=O)=O)c(=O)c2cc1-c1cccnn1.
What is the InChIKey of methyl 2-amino-4-methyl-5-pyridazin-3-ylbenzoate;N-(7-methyl-2,4-dioxo-6-pyridazin-3-yl-1H-quinazolin-3-yl)methanesulfonamide?
The InChIKey is UQXNFMSBADJNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O4S.C13H13N3O2/c1-8-6-12-10(7-9(8)11-4-3-5-15-17-11)13(20)19(14(21)16-12)18-24(2,22)23;1-8-6-11(14)10(13(17)18-2)7-9(8)12-4-3-5-15-16-12/h3-7,18H,1-2H3,(H,16,21);3-7H,14H2,1-2H3.
What are the key properties of methyl 2-amino-4-methyl-5-pyridazin-3-ylbenzoate;N-(7-methyl-2,4-dioxo-6-pyridazin-3-yl-1H-quinazolin-3-yl)methanesulfonamide?
methyl 2-amino-4-methyl-5-pyridazin-3-ylbenzoate;N-(7-methyl-2,4-dioxo-6-pyridazin-3-yl-1H-quinazolin-3-yl)methanesulfonamide has a molecular weight of 590.62 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-methyl-5-pyridazin-3-ylbenzoate;N-(7-methyl-2,4-dioxo-6-pyridazin-3-yl-1H-quinazolin-3-yl)methanesulfonamide is sourced from PubChem (CID 161168900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).