2,4-bis(methylsulfanyl)-5-nitropyrimidine

C6H7N3O2S2 — CID 119098645

IUPAC2,4-bis(methylsulfanyl)-5-nitropyrimidine
SMILESCSc1ncc([N+](=O)[O-])c(SC)n1
InChIInChI=1S/C6H7N3O2S2/c1-12-5-4(9(10)11)3-7-6(8-5)13-2/h3H,1-2H3
InChIKeyIJBWPADDIKUKAO-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.83
Rot. Bonds3

About 2,4-bis(methylsulfanyl)-5-nitropyrimidine

2,4-bis(methylsulfanyl)-5-nitropyrimidine (PubChem CID 119098645) has the molecular formula C6H7N3O2S2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2,4-bis(methylsulfanyl)-5-nitropyrimidine.

Molecular Properties

Compound Name2,4-bis(methylsulfanyl)-5-nitropyrimidine
PubChem CID119098645
Molecular FormulaC6H7N3O2S2
Molecular Weight217.27 g/mol
Exact Mass217.00
IUPAC Name2,4-bis(methylsulfanyl)-5-nitropyrimidine
SMILESCSc1ncc([N+](=O)[O-])c(SC)n1
InChIInChI=1S/C6H7N3O2S2/c1-12-5-4(9(10)11)3-7-6(8-5)13-2/h3H,1-2H3
InChIKeyIJBWPADDIKUKAO-UHFFFAOYSA-N
XLogP1.83
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methylsulfanyl-5-nitropyrimidin-4-yl)hydrazine
CID 119096956
sodium;methane;4-methyl-2-methylsulfanyl-5-nitropyrimidine;2-methylsulfanyl-5-nitropyrimidin-4-olate
CID 162064550
2-chloro-4-(4-methylpyrimidin-2-yl)sulfanyl-5-nitropyrimidine
CID 114044420
2-methylsulfanyl-3-nitro-5-(trifluoromethyl)pyridine
CID 125116609
ethane;6-methylsulfanyl-5-nitropyridine-3-carboxylic acid
CID 145294948
5-nitro-2-propylsulfanylpyrimidin-4-amine
CID 142741629
methyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate
CID 114404806
5-chloro-2-methylsulfanyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide
CID 35572798
5-[(4-fluoro-3-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine
CID 67063020
N-methyl-5-nitro-4-pyrimidin-4-ylsulfanylpyrimidin-2-amine
CID 114044822
5-[(4-fluoro-2-methyl-5-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine
CID 67063060
2-methylsulfanyl-6-(4-nitrophenoxy)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 169074795

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(methylsulfanyl)-5-nitropyrimidine?
The IUPAC name of 2,4-bis(methylsulfanyl)-5-nitropyrimidine (CID 119098645) is 2,4-bis(methylsulfanyl)-5-nitropyrimidine.
What is the SMILES notation for 2,4-bis(methylsulfanyl)-5-nitropyrimidine?
The canonical SMILES for 2,4-bis(methylsulfanyl)-5-nitropyrimidine is CSc1ncc([N+](=O)[O-])c(SC)n1.
What is the InChIKey of 2,4-bis(methylsulfanyl)-5-nitropyrimidine?
The InChIKey is IJBWPADDIKUKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O2S2/c1-12-5-4(9(10)11)3-7-6(8-5)13-2/h3H,1-2H3.
What are the key properties of 2,4-bis(methylsulfanyl)-5-nitropyrimidine?
2,4-bis(methylsulfanyl)-5-nitropyrimidine has a molecular weight of 217.27 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(methylsulfanyl)-5-nitropyrimidine is sourced from PubChem (CID 119098645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).