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

C11H13N5O2S — CID 162648446

IUPAC[6-(cyclopentylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate
SMILESCc1nc(NC2CCCC2)c([N+](=O)[O-])c(SC#N)n1
InChIInChI=1S/C11H13N5O2S/c1-7-13-10(15-8-4-2-3-5-8)9(16(17)18)11(14-7)19-6-12/h8H,2-5H2,1H3,(H,13,14,15)
InChIKeyNXIVPHCRVAHKQA-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.62
Rot. Bonds4

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

[6-(cyclopentylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate (PubChem CID 162648446) has the molecular formula C11H13N5O2S and a molecular weight of 279.32 g/mol. Its IUPAC name is [6-(cyclopentylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate.

Molecular Properties

Compound Name[6-(cyclopentylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate
PubChem CID162648446
Molecular FormulaC11H13N5O2S
Molecular Weight279.32 g/mol
Exact Mass279.08
IUPAC Name[6-(cyclopentylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate
SMILESCc1nc(NC2CCCC2)c([N+](=O)[O-])c(SC#N)n1
InChIInChI=1S/C11H13N5O2S/c1-7-13-10(15-8-4-2-3-5-8)9(16(17)18)11(14-7)19-6-12/h8H,2-5H2,1H3,(H,13,14,15)
InChIKeyNXIVPHCRVAHKQA-UHFFFAOYSA-N
XLogP2.62
TPSA104.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.62
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

N,N'-dicyclopentyl-2-methylsulfanyl-5-nitro-pyrimidine-4,6-diamine
CID 6604928
[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
(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-(2-Methylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate
CID 142762716
6-Azocan-1-yl-5-nitro-2-methylpyrimidin-4-yl thiocyanate
CID 23939867

Frequently Asked Questions

What is the IUPAC name of [6-(cyclopentylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate?
The IUPAC name of [6-(cyclopentylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate (CID 162648446) is [6-(cyclopentylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate.
What is the SMILES notation for [6-(cyclopentylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate?
The canonical SMILES for [6-(cyclopentylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate is Cc1nc(NC2CCCC2)c([N+](=O)[O-])c(SC#N)n1.
What is the InChIKey of [6-(cyclopentylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate?
The InChIKey is NXIVPHCRVAHKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S/c1-7-13-10(15-8-4-2-3-5-8)9(16(17)18)11(14-7)19-6-12/h8H,2-5H2,1H3,(H,13,14,15).
What are the key properties of [6-(cyclopentylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate?
[6-(cyclopentylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate has a molecular weight of 279.32 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(cyclopentylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate is sourced from PubChem (CID 162648446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).