4-N,6-N-dimethyl-4-N-(4-methylcyclohexyl)-5-nitropyrimidine-4,6-diamine

C13H21N5O2 — CID 112726545

IUPAC4-N,6-N-dimethyl-4-N-(4-methylcyclohexyl)-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(N(C)C2CCC(C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O2/c1-9-4-6-10(7-5-9)17(3)13-11(18(19)20)12(14-2)15-8-16-13/h8-10H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyNNZKWBWENDDMMC-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.44
Rot. Bonds4

About 4-N,6-N-dimethyl-4-N-(4-methylcyclohexyl)-5-nitropyrimidine-4,6-diamine

4-N,6-N-dimethyl-4-N-(4-methylcyclohexyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 112726545) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-N,6-N-dimethyl-4-N-(4-methylcyclohexyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,6-N-dimethyl-4-N-(4-methylcyclohexyl)-5-nitropyrimidine-4,6-diamine
PubChem CID112726545
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name4-N,6-N-dimethyl-4-N-(4-methylcyclohexyl)-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(N(C)C2CCC(C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O2/c1-9-4-6-10(7-5-9)17(3)13-11(18(19)20)12(14-2)15-8-16-13/h8-10H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyNNZKWBWENDDMMC-UHFFFAOYSA-N
XLogP2.44
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.44
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

6-hydrazinyl-N-methyl-N-(4-methylcyclohexyl)-5-nitropyrimidin-4-amine
CID 80896563
4-N-cyclohexyl-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
CID 112726456
N-cyclopropyl-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine
CID 80944111
6-hydrazinyl-N-methyl-N-(2-methylcyclohexyl)-5-nitropyrimidin-4-amine
CID 80902263
6-N-(3,5-dimethylphenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine
CID 23479545
6-N-methyl-5-nitro-4-N-propan-2-yl-4-N-propylpyrimidine-4,6-diamine
CID 80776075
4-N,6-N-dimethyl-4-N-(4-methylpentan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 78958767
3-[cyclobutyl-[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-1-ol
CID 102846688
6-N-methyl-4-N-(2-methylpropyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 80820646
4-N-(1-methoxypropan-2-yl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
CID 78958736
N-[4-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538130
N-methyl-N-(1-methylpiperidin-4-yl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492021

Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-dimethyl-4-N-(4-methylcyclohexyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N,6-N-dimethyl-4-N-(4-methylcyclohexyl)-5-nitropyrimidine-4,6-diamine (CID 112726545) is 4-N,6-N-dimethyl-4-N-(4-methylcyclohexyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,6-N-dimethyl-4-N-(4-methylcyclohexyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N,6-N-dimethyl-4-N-(4-methylcyclohexyl)-5-nitropyrimidine-4,6-diamine is CNc1ncnc(N(C)C2CCC(C)CC2)c1[N+](=O)[O-].
What is the InChIKey of 4-N,6-N-dimethyl-4-N-(4-methylcyclohexyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is NNZKWBWENDDMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-9-4-6-10(7-5-9)17(3)13-11(18(19)20)12(14-2)15-8-16-13/h8-10H,4-7H2,1-3H3,(H,14,15,16).
What are the key properties of 4-N,6-N-dimethyl-4-N-(4-methylcyclohexyl)-5-nitropyrimidine-4,6-diamine?
4-N,6-N-dimethyl-4-N-(4-methylcyclohexyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 279.34 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-dimethyl-4-N-(4-methylcyclohexyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 112726545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).