sodium;methane;4-methyl-2-methylsulfanyl-5-nitropyrimidine;2-methylsulfanyl-5-nitropyrimidin-4-olate

C13H19N6NaO5S2 — CID 162064550

IUPACsodium;methane;4-methyl-2-methylsulfanyl-5-nitropyrimidine;2-methylsulfanyl-5-nitropyrimidin-4-olate
SMILESC.C.CSc1ncc([N+](=O)[O-])c(C)n1.CSc1ncc([N+](=O)[O-])c([O-])n1.[Na+]
InChIInChI=1S/C6H7N3O2S.C5H5N3O3S.2CH4.Na/c1-4-5(9(10)11)3-7-6(8-4)12-2;1-12-5-6-2-3(8(10)11)4(9)7-5;;;/h3H,1-2H3;2H,1H3,(H,6,7,9);2*1H4;/q;;;;+1/p-1
InChIKeyZAGZISMKARGDBR-UHFFFAOYSA-M
MW426.46 g/mol
LogP-0.13
Rot. Bonds4

About sodium;methane;4-methyl-2-methylsulfanyl-5-nitropyrimidine;2-methylsulfanyl-5-nitropyrimidin-4-olate

sodium;methane;4-methyl-2-methylsulfanyl-5-nitropyrimidine;2-methylsulfanyl-5-nitropyrimidin-4-olate (PubChem CID 162064550) has the molecular formula C13H19N6NaO5S2 and a molecular weight of 426.46 g/mol. Its IUPAC name is sodium;methane;4-methyl-2-methylsulfanyl-5-nitropyrimidine;2-methylsulfanyl-5-nitropyrimidin-4-olate.

Molecular Properties

Compound Namesodium;methane;4-methyl-2-methylsulfanyl-5-nitropyrimidine;2-methylsulfanyl-5-nitropyrimidin-4-olate
PubChem CID162064550
Molecular FormulaC13H19N6NaO5S2
Molecular Weight426.46 g/mol
Exact Mass426.08
IUPAC Namesodium;methane;4-methyl-2-methylsulfanyl-5-nitropyrimidine;2-methylsulfanyl-5-nitropyrimidin-4-olate
SMILESC.C.CSc1ncc([N+](=O)[O-])c(C)n1.CSc1ncc([N+](=O)[O-])c([O-])n1.[Na+]
InChIInChI=1S/C6H7N3O2S.C5H5N3O3S.2CH4.Na/c1-4-5(9(10)11)3-7-6(8-4)12-2;1-12-5-6-2-3(8(10)11)4(9)7-5;;;/h3H,1-2H3;2H,1H3,(H,6,7,9);2*1H4;/q;;;;+1/p-1
InChIKeyZAGZISMKARGDBR-UHFFFAOYSA-M
XLogP-0.13
TPSA160.90 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.46
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-bis(methylsulfanyl)-5-nitropyrimidine
CID 119098645
(2-methylsulfanyl-5-nitropyrimidin-4-yl)hydrazine
CID 119096956
2-chloro-3-fluoro-4-methyl-5-nitropyridine
CID 151225607
5-nitro-2-propylsulfanylpyrimidin-4-amine
CID 142741629
5-[(4-fluoro-2-methyl-5-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine
CID 67063060
2,5-dimethyl-3-nitropyridine
CID 12626468
2-methyl-5-(6-methyl-5-nitro-3-pyridinyl)-3-nitropyridine
CID 66524275
ethyl 4-(4,5-dimethyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 67157297
5-chloro-2-methylsulfanyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide
CID 35572798
2-chloro-4-(4-methylpyrimidin-2-yl)sulfanyl-5-nitropyrimidine
CID 114044420
N,N,5-trimethyl-2-methylsulfanylpyrimidin-4-amine
CID 134834110
ethyl 4-(4-methyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 67156451

Frequently Asked Questions

What is the IUPAC name of sodium;methane;4-methyl-2-methylsulfanyl-5-nitropyrimidine;2-methylsulfanyl-5-nitropyrimidin-4-olate?
The IUPAC name of sodium;methane;4-methyl-2-methylsulfanyl-5-nitropyrimidine;2-methylsulfanyl-5-nitropyrimidin-4-olate (CID 162064550) is sodium;methane;4-methyl-2-methylsulfanyl-5-nitropyrimidine;2-methylsulfanyl-5-nitropyrimidin-4-olate.
What is the SMILES notation for sodium;methane;4-methyl-2-methylsulfanyl-5-nitropyrimidine;2-methylsulfanyl-5-nitropyrimidin-4-olate?
The canonical SMILES for sodium;methane;4-methyl-2-methylsulfanyl-5-nitropyrimidine;2-methylsulfanyl-5-nitropyrimidin-4-olate is C.C.CSc1ncc([N+](=O)[O-])c(C)n1.CSc1ncc([N+](=O)[O-])c([O-])n1.[Na+].
What is the InChIKey of sodium;methane;4-methyl-2-methylsulfanyl-5-nitropyrimidine;2-methylsulfanyl-5-nitropyrimidin-4-olate?
The InChIKey is ZAGZISMKARGDBR-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7N3O2S.C5H5N3O3S.2CH4.Na/c1-4-5(9(10)11)3-7-6(8-4)12-2;1-12-5-6-2-3(8(10)11)4(9)7-5;;;/h3H,1-2H3;2H,1H3,(H,6,7,9);2*1H4;/q;;;;+1/p-1.
What are the key properties of sodium;methane;4-methyl-2-methylsulfanyl-5-nitropyrimidine;2-methylsulfanyl-5-nitropyrimidin-4-olate?
sodium;methane;4-methyl-2-methylsulfanyl-5-nitropyrimidine;2-methylsulfanyl-5-nitropyrimidin-4-olate has a molecular weight of 426.46 g/mol, XLogP of -0.13, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;methane;4-methyl-2-methylsulfanyl-5-nitropyrimidine;2-methylsulfanyl-5-nitropyrimidin-4-olate is sourced from PubChem (CID 162064550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).