6-cyclohexylsulfanyl-5-nitro-N-propylpyrimidin-4-amine

C13H20N4O2S — CID 80886211

IUPAC6-cyclohexylsulfanyl-5-nitro-N-propylpyrimidin-4-amine
SMILESCCCNc1ncnc(SC2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O2S/c1-2-8-14-12-11(17(18)19)13(16-9-15-12)20-10-6-4-3-5-7-10/h9-10H,2-8H2,1H3,(H,14,15,16)
InChIKeyOJBUIUDKTUZLJI-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.63
Rot. Bonds6

About 6-cyclohexylsulfanyl-5-nitro-N-propylpyrimidin-4-amine

6-cyclohexylsulfanyl-5-nitro-N-propylpyrimidin-4-amine (PubChem CID 80886211) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 6-cyclohexylsulfanyl-5-nitro-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name6-cyclohexylsulfanyl-5-nitro-N-propylpyrimidin-4-amine
PubChem CID80886211
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name6-cyclohexylsulfanyl-5-nitro-N-propylpyrimidin-4-amine
SMILESCCCNc1ncnc(SC2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O2S/c1-2-8-14-12-11(17(18)19)13(16-9-15-12)20-10-6-4-3-5-7-10/h9-10H,2-8H2,1H3,(H,14,15,16)
InChIKeyOJBUIUDKTUZLJI-UHFFFAOYSA-N
XLogP3.63
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
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

4-N-cyclopentyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487432
6-cyclopentylsulfanyl-N,5-dipropylpyrimidin-4-amine
CID 80889758
4-N-(1-cyclopentylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80820740
6-(5-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine
CID 80883011
2-[5-nitro-6-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol
CID 113374057
6-(4-methylphenyl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine
CID 23487363
4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839763
6-[2-(diethylamino)ethylsulfanyl]-5-nitro-N-propylpyrimidin-4-amine
CID 80887407
N-methyl-6-(3-methylcyclohexyl)sulfanyl-5-nitropyrimidin-4-amine
CID 80889990
6-(2-ethylpyrrolidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine
CID 80793978
2-[cyclobutyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]ethanol
CID 102875668
4-N-(2-cyclopentylethyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80791882

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexylsulfanyl-5-nitro-N-propylpyrimidin-4-amine?
The IUPAC name of 6-cyclohexylsulfanyl-5-nitro-N-propylpyrimidin-4-amine (CID 80886211) is 6-cyclohexylsulfanyl-5-nitro-N-propylpyrimidin-4-amine.
What is the SMILES notation for 6-cyclohexylsulfanyl-5-nitro-N-propylpyrimidin-4-amine?
The canonical SMILES for 6-cyclohexylsulfanyl-5-nitro-N-propylpyrimidin-4-amine is CCCNc1ncnc(SC2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 6-cyclohexylsulfanyl-5-nitro-N-propylpyrimidin-4-amine?
The InChIKey is OJBUIUDKTUZLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-2-8-14-12-11(17(18)19)13(16-9-15-12)20-10-6-4-3-5-7-10/h9-10H,2-8H2,1H3,(H,14,15,16).
What are the key properties of 6-cyclohexylsulfanyl-5-nitro-N-propylpyrimidin-4-amine?
6-cyclohexylsulfanyl-5-nitro-N-propylpyrimidin-4-amine has a molecular weight of 296.40 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexylsulfanyl-5-nitro-N-propylpyrimidin-4-amine is sourced from PubChem (CID 80886211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).