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

C11H17N5O2 — CID 4319230

IUPAC4-N-cyclohexyl-4-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCN(c1ncnc(N)c1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C11H17N5O2/c1-15(8-5-3-2-4-6-8)11-9(16(17)18)10(12)13-7-14-11/h7-8H,2-6H2,1H3,(H2,12,13,14)
InChIKeySZDOTIOYHFNYFO-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.74
Rot. Bonds3

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

4-N-cyclohexyl-4-N-methyl-5-nitropyrimidine-4,6-diamine (PubChem CID 4319230) has the molecular formula C11H17N5O2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-N-cyclohexyl-4-N-methyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-cyclohexyl-4-N-methyl-5-nitropyrimidine-4,6-diamine
PubChem CID4319230
Molecular FormulaC11H17N5O2
Molecular Weight251.29 g/mol
Exact Mass251.14
IUPAC Name4-N-cyclohexyl-4-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCN(c1ncnc(N)c1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C11H17N5O2/c1-15(8-5-3-2-4-6-8)11-9(16(17)18)10(12)13-7-14-11/h7-8H,2-6H2,1H3,(H2,12,13,14)
InChIKeySZDOTIOYHFNYFO-UHFFFAOYSA-N
XLogP1.74
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.74
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

4,6-Diamino-5-nitropyrimidine
CID 231144
N4-cyclohexyl-N2-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3278590
6-(azepan-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine
CID 3283737
6-(azepan-1-yl)-2-N,2-N-dimethyl-5-nitropyrimidine-2,4-diamine
CID 3310867
4-N-cyclohexyl-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3648878
2-N-butan-2-yl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine
CID 3771205
6-(azepan-1-yl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine
CID 3830679
6-(Azepan-1-yl)-N~2~-methyl-5-nitropyrimidine-2,4-diamine
CID 3884387
N4-cyclohexyl-N2-methyl-5-nitropyrimidine-2,4,6-triamine
CID 4293401
6-(azepan-1-yl)-N~2~-(butan-2-yl)-5-nitropyrimidine-2,4-diamine
CID 4425531
4-N-cyclohexyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine
CID 5034852
N4,N4,N6,N6-tetramethyl-5-nitro-4,6-pyrimidinediamine
CID 2822931

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclohexyl-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-cyclohexyl-4-N-methyl-5-nitropyrimidine-4,6-diamine (CID 4319230) is 4-N-cyclohexyl-4-N-methyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-cyclohexyl-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-cyclohexyl-4-N-methyl-5-nitropyrimidine-4,6-diamine is CN(c1ncnc(N)c1[N+](=O)[O-])C1CCCCC1.
What is the InChIKey of 4-N-cyclohexyl-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is SZDOTIOYHFNYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2/c1-15(8-5-3-2-4-6-8)11-9(16(17)18)10(12)13-7-14-11/h7-8H,2-6H2,1H3,(H2,12,13,14).
What are the key properties of 4-N-cyclohexyl-4-N-methyl-5-nitropyrimidine-4,6-diamine?
4-N-cyclohexyl-4-N-methyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 251.29 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-4-N-methyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 4319230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).