[6-(cyclopropylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate

C9H9N5O2S — CID 162667995

IUPAC[6-(cyclopropylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate
SMILESCc1nc(NC2CC2)c([N+](=O)[O-])c(SC#N)n1
InChIInChI=1S/C9H9N5O2S/c1-5-11-8(13-6-2-3-6)7(14(15)16)9(12-5)17-4-10/h6H,2-3H2,1H3,(H,11,12,13)
InChIKeyLDPODCCMCXONHC-UHFFFAOYSA-N
MW251.27 g/mol
LogP1.84
Rot. Bonds4

About [6-(cyclopropylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate

[6-(cyclopropylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate (PubChem CID 162667995) has the molecular formula C9H9N5O2S and a molecular weight of 251.27 g/mol. Its IUPAC name is [6-(cyclopropylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate.

Molecular Properties

Compound Name[6-(cyclopropylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate
PubChem CID162667995
Molecular FormulaC9H9N5O2S
Molecular Weight251.27 g/mol
Exact Mass251.05
IUPAC Name[6-(cyclopropylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate
SMILESCc1nc(NC2CC2)c([N+](=O)[O-])c(SC#N)n1
InChIInChI=1S/C9H9N5O2S/c1-5-11-8(13-6-2-3-6)7(14(15)16)9(12-5)17-4-10/h6H,2-3H2,1H3,(H,11,12,13)
InChIKeyLDPODCCMCXONHC-UHFFFAOYSA-N
XLogP1.84
TPSA104.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 51.84
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
(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
(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
[6-(Azepan-1-yl)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate
CID 162650749

Frequently Asked Questions

What is the IUPAC name of [6-(cyclopropylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate?
The IUPAC name of [6-(cyclopropylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate (CID 162667995) is [6-(cyclopropylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate.
What is the SMILES notation for [6-(cyclopropylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate?
The canonical SMILES for [6-(cyclopropylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate is Cc1nc(NC2CC2)c([N+](=O)[O-])c(SC#N)n1.
What is the InChIKey of [6-(cyclopropylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate?
The InChIKey is LDPODCCMCXONHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2S/c1-5-11-8(13-6-2-3-6)7(14(15)16)9(12-5)17-4-10/h6H,2-3H2,1H3,(H,11,12,13).
What are the key properties of [6-(cyclopropylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate?
[6-(cyclopropylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate has a molecular weight of 251.27 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(cyclopropylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate is sourced from PubChem (CID 162667995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).