(6-amino-2-methyl-5-nitropyrimidin-4-yl) thiocyanate

C6H5N5O2S — CID 142762715

IUPAC(6-amino-2-methyl-5-nitropyrimidin-4-yl) thiocyanate
SMILESCc1nc(N)c([N+](=O)[O-])c(SC#N)n1
InChIInChI=1S/C6H5N5O2S/c1-3-9-5(8)4(11(12)13)6(10-3)14-2-7/h1H3,(H2,8,9,10)
InChIKeyANMGWNHGFYKCSC-UHFFFAOYSA-N
MW211.21 g/mol
LogP0.85
Rot. Bonds2

About (6-amino-2-methyl-5-nitropyrimidin-4-yl) thiocyanate

(6-amino-2-methyl-5-nitropyrimidin-4-yl) thiocyanate (PubChem CID 142762715) has the molecular formula C6H5N5O2S and a molecular weight of 211.21 g/mol. Its IUPAC name is (6-amino-2-methyl-5-nitropyrimidin-4-yl) thiocyanate.

Molecular Properties

Compound Name(6-amino-2-methyl-5-nitropyrimidin-4-yl) thiocyanate
PubChem CID142762715
Molecular FormulaC6H5N5O2S
Molecular Weight211.21 g/mol
Exact Mass211.02
IUPAC Name(6-amino-2-methyl-5-nitropyrimidin-4-yl) thiocyanate
SMILESCc1nc(N)c([N+](=O)[O-])c(SC#N)n1
InChIInChI=1S/C6H5N5O2S/c1-3-9-5(8)4(11(12)13)6(10-3)14-2-7/h1H3,(H2,8,9,10)
InChIKeyANMGWNHGFYKCSC-UHFFFAOYSA-N
XLogP0.85
TPSA118.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.21
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[6-(Diethylamino)-5-nitropyrimidin-4-yl] thiocyanate
CID 142762708
[5-Nitro-6-(propan-2-ylamino)pyrimidin-4-yl] thiocyanate
CID 142762718
[2-Methyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate
CID 162654983
Antifungal Cpd 94
CID 162667995
6-(Dimethylamino)-5-nitro-4-pyrimidinyl thiocyanate
CID 29950070
(2-Methyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-yl) thiocyanate
CID 142762703
[2-Methyl-6-(methylamino)-5-nitropyrimidin-4-yl] thiocyanate
CID 142762704
[6-(Dimethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate
CID 142762709
[6-(Diethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate
CID 142762713
6-Azocan-1-yl-5-nitro-2-methylpyrimidin-4-yl thiocyanate
CID 23939867
[6-(3-Methylbutan-2-ylamino)-5-nitropyrimidin-4-yl] thiocyanate
CID 162644734
[6-(Cyclopentylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate
CID 162648446

Frequently Asked Questions

What is the IUPAC name of (6-amino-2-methyl-5-nitropyrimidin-4-yl) thiocyanate?
The IUPAC name of (6-amino-2-methyl-5-nitropyrimidin-4-yl) thiocyanate (CID 142762715) is (6-amino-2-methyl-5-nitropyrimidin-4-yl) thiocyanate.
What is the SMILES notation for (6-amino-2-methyl-5-nitropyrimidin-4-yl) thiocyanate?
The canonical SMILES for (6-amino-2-methyl-5-nitropyrimidin-4-yl) thiocyanate is Cc1nc(N)c([N+](=O)[O-])c(SC#N)n1.
What is the InChIKey of (6-amino-2-methyl-5-nitropyrimidin-4-yl) thiocyanate?
The InChIKey is ANMGWNHGFYKCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N5O2S/c1-3-9-5(8)4(11(12)13)6(10-3)14-2-7/h1H3,(H2,8,9,10).
What are the key properties of (6-amino-2-methyl-5-nitropyrimidin-4-yl) thiocyanate?
(6-amino-2-methyl-5-nitropyrimidin-4-yl) thiocyanate has a molecular weight of 211.21 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-2-methyl-5-nitropyrimidin-4-yl) thiocyanate is sourced from PubChem (CID 142762715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).