6-(2-ethylpyrrolidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine

C13H21N5O2 — CID 80793978

IUPAC6-(2-ethylpyrrolidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine
SMILESCCCNc1ncnc(N2CCCC2CC)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O2/c1-3-7-14-12-11(18(19)20)13(16-9-15-12)17-8-5-6-10(17)4-2/h9-10H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyITPPXCXEMNEEKU-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.59
Rot. Bonds6

About 6-(2-ethylpyrrolidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine

6-(2-ethylpyrrolidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine (PubChem CID 80793978) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 6-(2-ethylpyrrolidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-ethylpyrrolidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine
PubChem CID80793978
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name6-(2-ethylpyrrolidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine
SMILESCCCNc1ncnc(N2CCCC2CC)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O2/c1-3-7-14-12-11(18(19)20)13(16-9-15-12)17-8-5-6-10(17)4-2/h9-10H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyITPPXCXEMNEEKU-UHFFFAOYSA-N
XLogP2.59
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.59
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

5-ethyl-6-(2-ethylpyrrolidin-1-yl)-N-propylpyrimidin-4-amine
CID 80797289
6-(2-ethylpyrrolidin-1-yl)-5-methyl-N-propylpyrimidin-4-amine
CID 80797292
6-(4-methylazepan-1-yl)-5-nitro-N-propylpyrimidin-4-amine
CID 80816853
6-(2-ethylpyrrolidin-1-yl)-5-nitropyrimidin-4-amine
CID 80798120
6-(2-ethylpyrrolidin-1-yl)-N,5-dipropylpyrimidin-4-amine
CID 80797402
6-(3-methoxypiperidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine
CID 102971520
2-[1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidin-2-yl]ethanol
CID 80751695
N-ethyl-5-nitro-6-(2-propan-2-ylpyrrolidin-1-yl)pyrimidin-4-amine
CID 80856674
6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-N-methyl-5-nitropyrimidin-4-amine
CID 80823234
6-morpholin-4-yl-5-nitro-N-propylpyrimidin-4-amine
CID 23487272
1-[1-(6-hydrazinyl-5-nitropyrimidin-4-yl)pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 80919325
6-(2-methylmorpholin-4-yl)-5-nitro-N-propylpyrimidin-4-amine
CID 80763913

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethylpyrrolidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine?
The IUPAC name of 6-(2-ethylpyrrolidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine (CID 80793978) is 6-(2-ethylpyrrolidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine.
What is the SMILES notation for 6-(2-ethylpyrrolidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine?
The canonical SMILES for 6-(2-ethylpyrrolidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine is CCCNc1ncnc(N2CCCC2CC)c1[N+](=O)[O-].
What is the InChIKey of 6-(2-ethylpyrrolidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine?
The InChIKey is ITPPXCXEMNEEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-3-7-14-12-11(18(19)20)13(16-9-15-12)17-8-5-6-10(17)4-2/h9-10H,3-8H2,1-2H3,(H,14,15,16).
What are the key properties of 6-(2-ethylpyrrolidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine?
6-(2-ethylpyrrolidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine has a molecular weight of 279.34 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethylpyrrolidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine is sourced from PubChem (CID 80793978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).