(2-methyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-yl) thiocyanate

C10H11N5O2S — CID 142762703

IUPAC(2-methyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-yl) thiocyanate
SMILESCc1nc(SC#N)c([N+](=O)[O-])c(N2CCCC2)n1
InChIInChI=1S/C10H11N5O2S/c1-7-12-9(14-4-2-3-5-14)8(15(16)17)10(13-7)18-6-11/h2-5H2,1H3
InChIKeyPBELAHIJXYGGFZ-UHFFFAOYSA-N
MW265.30 g/mol
LogP1.87
Rot. Bonds3

About (2-methyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-yl) thiocyanate

(2-methyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-yl) thiocyanate (PubChem CID 142762703) has the molecular formula C10H11N5O2S and a molecular weight of 265.30 g/mol. Its IUPAC name is (2-methyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-yl) thiocyanate.

Molecular Properties

Compound Name(2-methyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-yl) thiocyanate
PubChem CID142762703
Molecular FormulaC10H11N5O2S
Molecular Weight265.30 g/mol
Exact Mass265.06
IUPAC Name(2-methyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-yl) thiocyanate
SMILESCc1nc(SC#N)c([N+](=O)[O-])c(N2CCCC2)n1
InChIInChI=1S/C10H11N5O2S/c1-7-12-9(14-4-2-3-5-14)8(15(16)17)10(13-7)18-6-11/h2-5H2,1H3
InChIKeyPBELAHIJXYGGFZ-UHFFFAOYSA-N
XLogP1.87
TPSA95.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 51.87
H-Bond Donors ≤ 50
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
(6-Amino-2-methyl-5-nitropyrimidin-4-yl) thiocyanate
CID 142762715
[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-(3,5-Dimethylpiperidin-1-yl)-5-nitropyrimidin-4-yl thiocyanate
CID 23849789
6-(Dimethylamino)-5-nitro-4-pyrimidinyl thiocyanate
CID 29950070
[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-(2-Methylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate
CID 142762716
(5-Nitro-6-piperidin-1-ylpyrimidin-4-yl) thiocyanate
CID 162371690

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-yl) thiocyanate?
The IUPAC name of (2-methyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-yl) thiocyanate (CID 142762703) is (2-methyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-yl) thiocyanate.
What is the SMILES notation for (2-methyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-yl) thiocyanate?
The canonical SMILES for (2-methyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-yl) thiocyanate is Cc1nc(SC#N)c([N+](=O)[O-])c(N2CCCC2)n1.
What is the InChIKey of (2-methyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-yl) thiocyanate?
The InChIKey is PBELAHIJXYGGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2S/c1-7-12-9(14-4-2-3-5-14)8(15(16)17)10(13-7)18-6-11/h2-5H2,1H3.
What are the key properties of (2-methyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-yl) thiocyanate?
(2-methyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-yl) thiocyanate has a molecular weight of 265.30 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-yl) thiocyanate is sourced from PubChem (CID 142762703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).