sodium;methyl 6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylate;N-(4-methylphenyl)sulfonyl-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylic acid;hydroxide

C35H28N13NaO11S — CID 159877216

IUPACsodium;methyl 6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylate;N-(4-methylphenyl)sulfonyl-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylic acid;hydroxide
SMILESCOC(=O)c1cnc(-c2cccnn2)[nH]c1=O.Cc1ccc(S(=O)(=O)NC(=O)c2cnc(-c3cccnn3)[nH]c2=O)cc1.O=C(O)c1cnc(-c2cccnn2)[nH]c1=O.[Na+].[OH-]
InChIInChI=1S/C16H13N5O4S.C10H8N4O3.C9H6N4O3.Na.H2O/c1-10-4-6-11(7-5-10)26(24,25)21-16(23)12-9-17-14(19-15(12)22)13-3-2-8-18-20-13;1-17-10(16)6-5-11-8(13-9(6)15)7-3-2-4-12-14-7;14-8-5(9(15)16)4-10-7(12-8)6-2-1-3-11-13-6;;/h2-9H,1H3,(H,21,23)(H,17,19,22);2-5H,1H3,(H,11,13,15);1-4H,(H,15,16)(H,10,12,14);;1H2/q;;;+1;/p-1
InChIKeyNTBDYONTJPGOSR-UHFFFAOYSA-M
MW861.75 g/mol
LogP-2.58
Rot. Bonds8

About sodium;methyl 6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylate;N-(4-methylphenyl)sulfonyl-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylic acid;hydroxide

sodium;methyl 6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylate;N-(4-methylphenyl)sulfonyl-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylic acid;hydroxide (PubChem CID 159877216) has the molecular formula C35H28N13NaO11S and a molecular weight of 861.75 g/mol. Its IUPAC name is sodium;methyl 6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylate;N-(4-methylphenyl)sulfonyl-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylic acid;hydroxide.

Molecular Properties

Compound Namesodium;methyl 6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylate;N-(4-methylphenyl)sulfonyl-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylic acid;hydroxide
PubChem CID159877216
Molecular FormulaC35H28N13NaO11S
Molecular Weight861.75 g/mol
Exact Mass861.16
IUPAC Namesodium;methyl 6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylate;N-(4-methylphenyl)sulfonyl-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylic acid;hydroxide
SMILESCOC(=O)c1cnc(-c2cccnn2)[nH]c1=O.Cc1ccc(S(=O)(=O)NC(=O)c2cnc(-c3cccnn3)[nH]c2=O)cc1.O=C(O)c1cnc(-c2cccnn2)[nH]c1=O.[Na+].[OH-]
InChIInChI=1S/C16H13N5O4S.C10H8N4O3.C9H6N4O3.Na.H2O/c1-10-4-6-11(7-5-10)26(24,25)21-16(23)12-9-17-14(19-15(12)22)13-3-2-8-18-20-13;1-17-10(16)6-5-11-8(13-9(6)15)7-3-2-4-12-14-7;14-8-5(9(15)16)4-10-7(12-8)6-2-1-3-11-13-6;;/h2-9H,1H3,(H,21,23)(H,17,19,22);2-5H,1H3,(H,11,13,15);1-4H,(H,15,16)(H,10,12,14);;1H2/q;;;+1;/p-1
InChIKeyNTBDYONTJPGOSR-UHFFFAOYSA-M
XLogP-2.58
TPSA371.43 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.75
LogP ≤ 5-2.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze sodium;methyl 6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylate;N-(4-methylphenyl)sulfonyl-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylic acid;hydroxide with MolForge

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Launch Full Analysis

Related Compounds

sodium;methanamine;methyl 6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylate;N-(4-methylphenyl)sulfonyl-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylic acid;hydroxide
CID 158287210
CID 161820930
CID 161820930

Frequently Asked Questions

What is the IUPAC name of sodium;methyl 6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylate;N-(4-methylphenyl)sulfonyl-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylic acid;hydroxide?
The IUPAC name of sodium;methyl 6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylate;N-(4-methylphenyl)sulfonyl-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylic acid;hydroxide (CID 159877216) is sodium;methyl 6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylate;N-(4-methylphenyl)sulfonyl-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylic acid;hydroxide.
What is the SMILES notation for sodium;methyl 6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylate;N-(4-methylphenyl)sulfonyl-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylic acid;hydroxide?
The canonical SMILES for sodium;methyl 6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylate;N-(4-methylphenyl)sulfonyl-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylic acid;hydroxide is COC(=O)c1cnc(-c2cccnn2)[nH]c1=O.Cc1ccc(S(=O)(=O)NC(=O)c2cnc(-c3cccnn3)[nH]c2=O)cc1.O=C(O)c1cnc(-c2cccnn2)[nH]c1=O.[Na+].[OH-].
What is the InChIKey of sodium;methyl 6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylate;N-(4-methylphenyl)sulfonyl-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylic acid;hydroxide?
The InChIKey is NTBDYONTJPGOSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13N5O4S.C10H8N4O3.C9H6N4O3.Na.H2O/c1-10-4-6-11(7-5-10)26(24,25)21-16(23)12-9-17-14(19-15(12)22)13-3-2-8-18-20-13;1-17-10(16)6-5-11-8(13-9(6)15)7-3-2-4-12-14-7;14-8-5(9(15)16)4-10-7(12-8)6-2-1-3-11-13-6;;/h2-9H,1H3,(H,21,23)(H,17,19,22);2-5H,1H3,(H,11,13,15);1-4H,(H,15,16)(H,10,12,14);;1H2/q;;;+1;/p-1.
What are the key properties of sodium;methyl 6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylate;N-(4-methylphenyl)sulfonyl-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylic acid;hydroxide?
sodium;methyl 6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylate;N-(4-methylphenyl)sulfonyl-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylic acid;hydroxide has a molecular weight of 861.75 g/mol, XLogP of -2.58, 8 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;methyl 6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylate;N-(4-methylphenyl)sulfonyl-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylic acid;hydroxide is sourced from PubChem (CID 159877216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).