N-methyl-6-(3-methylcyclohexyl)sulfanyl-5-nitropyrimidin-4-amine

C12H18N4O2S — CID 80889990

IUPACN-methyl-6-(3-methylcyclohexyl)sulfanyl-5-nitropyrimidin-4-amine
SMILESCNc1ncnc(SC2CCCC(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O2S/c1-8-4-3-5-9(6-8)19-12-10(16(17)18)11(13-2)14-7-15-12/h7-9H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyNGRCCKWTZOLLFX-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.10
Rot. Bonds4

About N-methyl-6-(3-methylcyclohexyl)sulfanyl-5-nitropyrimidin-4-amine

N-methyl-6-(3-methylcyclohexyl)sulfanyl-5-nitropyrimidin-4-amine (PubChem CID 80889990) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is N-methyl-6-(3-methylcyclohexyl)sulfanyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-6-(3-methylcyclohexyl)sulfanyl-5-nitropyrimidin-4-amine
PubChem CID80889990
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC NameN-methyl-6-(3-methylcyclohexyl)sulfanyl-5-nitropyrimidin-4-amine
SMILESCNc1ncnc(SC2CCCC(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O2S/c1-8-4-3-5-9(6-8)19-12-10(16(17)18)11(13-2)14-7-15-12/h7-9H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyNGRCCKWTZOLLFX-UHFFFAOYSA-N
XLogP3.10
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.10
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

N-methyl-6-(3-methylcyclohexyl)oxy-5-nitropyrimidin-4-amine
CID 80860966
N-methyl-6-methylsulfanyl-5-nitropyrimidin-4-amine
CID 80886578
6-cyclohexylsulfanyl-5-nitro-N-propylpyrimidin-4-amine
CID 80886211
4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486868
4-N-(2,3-dimethylcyclohexyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 112726494
N-methyl-5-nitro-6-pyrimidin-2-ylsulfanylpyrimidin-4-amine
CID 80887637
4-N-cyclohexyl-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
CID 112726456
[6-(2-methyloxolan-3-yl)sulfanyl-5-nitropyrimidin-4-yl]hydrazine
CID 107766184
6-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine
CID 38741243
[6-(methylamino)-5-nitropyrimidin-4-yl] azocane-1-carbodithioate
CID 10193507
4-N,6-N-dimethyl-4-N-(4-methylcyclohexyl)-5-nitropyrimidine-4,6-diamine
CID 112726545
3-methyl-1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 78955390

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-(3-methylcyclohexyl)sulfanyl-5-nitropyrimidin-4-amine?
The IUPAC name of N-methyl-6-(3-methylcyclohexyl)sulfanyl-5-nitropyrimidin-4-amine (CID 80889990) is N-methyl-6-(3-methylcyclohexyl)sulfanyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-methyl-6-(3-methylcyclohexyl)sulfanyl-5-nitropyrimidin-4-amine?
The canonical SMILES for N-methyl-6-(3-methylcyclohexyl)sulfanyl-5-nitropyrimidin-4-amine is CNc1ncnc(SC2CCCC(C)C2)c1[N+](=O)[O-].
What is the InChIKey of N-methyl-6-(3-methylcyclohexyl)sulfanyl-5-nitropyrimidin-4-amine?
The InChIKey is NGRCCKWTZOLLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-8-4-3-5-9(6-8)19-12-10(16(17)18)11(13-2)14-7-15-12/h7-9H,3-6H2,1-2H3,(H,13,14,15).
What are the key properties of N-methyl-6-(3-methylcyclohexyl)sulfanyl-5-nitropyrimidin-4-amine?
N-methyl-6-(3-methylcyclohexyl)sulfanyl-5-nitropyrimidin-4-amine has a molecular weight of 282.37 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-(3-methylcyclohexyl)sulfanyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 80889990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).