4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine

C11H17N5O2 — CID 23486868

IUPAC4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(NC2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N5O2/c1-12-10-9(16(17)18)11(14-7-13-10)15-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H2,12,13,14,15)
InChIKeyDZFWSTPGRUULCV-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.17
Rot. Bonds4

About 4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine

4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine (PubChem CID 23486868) has the molecular formula C11H17N5O2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine
PubChem CID23486868
Molecular FormulaC11H17N5O2
Molecular Weight251.29 g/mol
Exact Mass251.14
IUPAC Name4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(NC2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N5O2/c1-12-10-9(16(17)18)11(14-7-13-10)15-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H2,12,13,14,15)
InChIKeyDZFWSTPGRUULCV-UHFFFAOYSA-N
XLogP2.17
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.17
H-Bond Donors ≤ 52
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

6-N-methyl-5-nitro-4-N-(thian-3-yl)pyrimidine-4,6-diamine
CID 113249982
6-N-methyl-5-nitro-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine
CID 80853472
6-N-methyl-4-N-(1-methylpyrrolidin-3-yl)-5-nitropyrimidine-4,6-diamine
CID 80803697
6-N-methyl-5-nitro-4-N-(1-propylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 112726555
4-N-cyclopentyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487432
[2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]cyclohexyl]methanol
CID 106368292
4-N-(2,3-dimethylcyclohexyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 112726494
N-cyclohexyl-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 23487801
6-(azepan-1-yl)-N-cyclopentyl-5-nitropyrimidin-4-amine
CID 23489844
4-N-cyclopentyl-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531987
6-N-cycloheptyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22538876
4-N-cyclohexyl-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23487712

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine (CID 23486868) is 4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine is CNc1ncnc(NC2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is DZFWSTPGRUULCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2/c1-12-10-9(16(17)18)11(14-7-13-10)15-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H2,12,13,14,15).
What are the key properties of 4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine?
4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 251.29 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23486868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).