4-N-(2,3-dimethylcyclohexyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine

C13H21N5O2 — CID 112726494

IUPAC4-N-(2,3-dimethylcyclohexyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(NC2CCCC(C)C2C)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O2/c1-8-5-4-6-10(9(8)2)17-13-11(18(19)20)12(14-3)15-7-16-13/h7-10H,4-6H2,1-3H3,(H2,14,15,16,17)
InChIKeyMZWLZDHWSTUWOM-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.66
Rot. Bonds4

About 4-N-(2,3-dimethylcyclohexyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine

4-N-(2,3-dimethylcyclohexyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine (PubChem CID 112726494) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-N-(2,3-dimethylcyclohexyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,3-dimethylcyclohexyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
PubChem CID112726494
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name4-N-(2,3-dimethylcyclohexyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(NC2CCCC(C)C2C)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O2/c1-8-5-4-6-10(9(8)2)17-13-11(18(19)20)12(14-3)15-7-16-13/h7-10H,4-6H2,1-3H3,(H2,14,15,16,17)
InChIKeyMZWLZDHWSTUWOM-UHFFFAOYSA-N
XLogP2.66
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.66
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

4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486868
[2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]cyclohexyl]methanol
CID 106368292
6-chloro-N-(2-methylcyclohexyl)-5-nitropyrimidin-4-amine
CID 62101023
6-N-methyl-5-nitro-4-N-(thian-3-yl)pyrimidine-4,6-diamine
CID 113249982
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-nitropyridin-2-amine
CID 11938982
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-butoxy-N-(2-methylcyclohexyl)-5-nitropyrimidin-4-amine
CID 82454641
4-N-(2-methylcyclopropyl)-5-nitropyrimidine-4,6-diamine
CID 80826806
3-methyl-1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 78955390
N-methyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23486885
N-(2,3-dimethylcyclohexyl)-2-nitroaniline
CID 43078427

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dimethylcyclohexyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,3-dimethylcyclohexyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine (CID 112726494) is 4-N-(2,3-dimethylcyclohexyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,3-dimethylcyclohexyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,3-dimethylcyclohexyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine is CNc1ncnc(NC2CCCC(C)C2C)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(2,3-dimethylcyclohexyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is MZWLZDHWSTUWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-8-5-4-6-10(9(8)2)17-13-11(18(19)20)12(14-3)15-7-16-13/h7-10H,4-6H2,1-3H3,(H2,14,15,16,17).
What are the key properties of 4-N-(2,3-dimethylcyclohexyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine?
4-N-(2,3-dimethylcyclohexyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 279.34 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dimethylcyclohexyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 112726494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).