4-N-(4,4-dimethylcyclohexyl)-5-nitropyrimidine-4,6-diamine

C12H19N5O2 — CID 80837382

IUPAC4-N-(4,4-dimethylcyclohexyl)-5-nitropyrimidine-4,6-diamine
SMILESCC1(C)CCC(Nc2ncnc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C12H19N5O2/c1-12(2)5-3-8(4-6-12)16-11-9(17(18)19)10(13)14-7-15-11/h7-8H,3-6H2,1-2H3,(H3,13,14,15,16)
InChIKeyDFQHLXSJMRVPKF-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.35
Rot. Bonds3

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

4-N-(4,4-dimethylcyclohexyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 80837382) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 4-N-(4,4-dimethylcyclohexyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4,4-dimethylcyclohexyl)-5-nitropyrimidine-4,6-diamine
PubChem CID80837382
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name4-N-(4,4-dimethylcyclohexyl)-5-nitropyrimidine-4,6-diamine
SMILESCC1(C)CCC(Nc2ncnc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C12H19N5O2/c1-12(2)5-3-8(4-6-12)16-11-9(17(18)19)10(13)14-7-15-11/h7-8H,3-6H2,1-2H3,(H3,13,14,15,16)
InChIKeyDFQHLXSJMRVPKF-UHFFFAOYSA-N
XLogP2.35
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.35
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-cyclopropyl-5-nitropyrimidine-4,6-diamine
CID 80770430
4-N-(2,3-dihydro-1H-inden-2-yl)-5-nitropyrimidine-4,6-diamine
CID 107855427
4-N-(2-methylcyclopropyl)-5-nitropyrimidine-4,6-diamine
CID 80826806
4-N-(4,4-dimethylcyclohexyl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 80838058
4-N-(2-methylsulfanylcyclopentyl)-5-nitropyrimidine-4,6-diamine
CID 114122156
4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486868
4-N-(1-cyclopropylethyl)-5-nitropyrimidine-4,6-diamine
CID 80780873
4-N-(dicyclopropylmethyl)-5-nitropyrimidine-4,6-diamine
CID 80800116
5-nitro-4-N-trimethylsilylpyrimidine-4,6-diamine
CID 71336225
4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80798432
5-chloro-4-N-(3,3-dimethylcyclopentyl)pyrimidine-4,6-diamine
CID 106812350
4-N-(3,3-dimethylcyclopentyl)-5-ethylpyrimidine-4,6-diamine
CID 114542173

Frequently Asked Questions

What is the IUPAC name of 4-N-(4,4-dimethylcyclohexyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4,4-dimethylcyclohexyl)-5-nitropyrimidine-4,6-diamine (CID 80837382) is 4-N-(4,4-dimethylcyclohexyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4,4-dimethylcyclohexyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4,4-dimethylcyclohexyl)-5-nitropyrimidine-4,6-diamine is CC1(C)CCC(Nc2ncnc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 4-N-(4,4-dimethylcyclohexyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is DFQHLXSJMRVPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-12(2)5-3-8(4-6-12)16-11-9(17(18)19)10(13)14-7-15-11/h7-8H,3-6H2,1-2H3,(H3,13,14,15,16).
What are the key properties of 4-N-(4,4-dimethylcyclohexyl)-5-nitropyrimidine-4,6-diamine?
4-N-(4,4-dimethylcyclohexyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 265.32 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4,4-dimethylcyclohexyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80837382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).