4-N-(2-cyclopentylethyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine

C13H21N5O2 — CID 80791882

IUPAC4-N-(2-cyclopentylethyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
SMILESCCNc1ncnc(NCCC2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O2/c1-2-14-12-11(18(19)20)13(17-9-16-12)15-8-7-10-5-3-4-6-10/h9-10H,2-8H2,1H3,(H2,14,15,16,17)
InChIKeyVCXAGTGWIFMMQJ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.81
Rot. Bonds7

About 4-N-(2-cyclopentylethyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine

4-N-(2-cyclopentylethyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine (PubChem CID 80791882) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-N-(2-cyclopentylethyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-cyclopentylethyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
PubChem CID80791882
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name4-N-(2-cyclopentylethyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
SMILESCCNc1ncnc(NCCC2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O2/c1-2-14-12-11(18(19)20)13(17-9-16-12)15-8-7-10-5-3-4-6-10/h9-10H,2-8H2,1H3,(H2,14,15,16,17)
InChIKeyVCXAGTGWIFMMQJ-UHFFFAOYSA-N
XLogP2.81
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.81
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-ethyl-5-nitro-4-N-[2-(oxolan-2-yl)ethyl]pyrimidine-4,6-diamine
CID 80812756
4-N-(2-cyclopentylethyl)-6-N-ethyl-5-methylpyrimidine-4,6-diamine
CID 80791299
6-N-ethyl-4-N-(3-ethylpentan-3-yl)-5-nitropyrimidine-4,6-diamine
CID 80841300
4-N-cyclopentyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487432
2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-2-(hydroxymethyl)propane-1,3-diol
CID 107855728
4-N-(cyclobutylmethyl)-6-N-ethyl-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80824410
6-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitropyrimidin-4-amine
CID 114516456
2-ethyl-2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol
CID 80832997
6-N-ethyl-5-nitro-4-N-(2,2,3,3-tetramethylcyclopropyl)pyrimidine-4,6-diamine
CID 80848846
4-N-cyclopentyl-4-N,6-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 80782217
4-N-(1-cyclopentylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80820740
2-N-(2-cyclohexylethyl)-6-N-ethyl-3-nitropyridine-2,6-diamine
CID 80774924

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-cyclopentylethyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-cyclopentylethyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine (CID 80791882) is 4-N-(2-cyclopentylethyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-cyclopentylethyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-cyclopentylethyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine is CCNc1ncnc(NCCC2CCCC2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(2-cyclopentylethyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is VCXAGTGWIFMMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-2-14-12-11(18(19)20)13(17-9-16-12)15-8-7-10-5-3-4-6-10/h9-10H,2-8H2,1H3,(H2,14,15,16,17).
What are the key properties of 4-N-(2-cyclopentylethyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine?
4-N-(2-cyclopentylethyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 279.34 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-cyclopentylethyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80791882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).