6-(3-methoxypiperidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine

C13H21N5O3 — CID 102971520

IUPAC6-(3-methoxypiperidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine
SMILESCCCNc1ncnc(N2CCCC(OC)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O3/c1-3-6-14-12-11(18(19)20)13(16-9-15-12)17-7-4-5-10(8-17)21-2/h9-10H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyGEOKXDJEZZWEFF-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.82
Rot. Bonds6

About 6-(3-methoxypiperidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine

6-(3-methoxypiperidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine (PubChem CID 102971520) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 6-(3-methoxypiperidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-methoxypiperidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine
PubChem CID102971520
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name6-(3-methoxypiperidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine
SMILESCCCNc1ncnc(N2CCCC(OC)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O3/c1-3-6-14-12-11(18(19)20)13(16-9-15-12)17-7-4-5-10(8-17)21-2/h9-10H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyGEOKXDJEZZWEFF-UHFFFAOYSA-N
XLogP1.82
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

ethyl 1-[5-nitro-6-(propylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 23487299
6-(4-methylazepan-1-yl)-5-nitro-N-propylpyrimidin-4-amine
CID 80816853
6-(3-methoxypiperidin-1-yl)-5-propan-2-yl-N-propylpyrimidin-4-amine
CID 102971484
N-(2-methoxyethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491955
6-(2-ethylpyrrolidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine
CID 80793978
N-(3-methoxypropyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491898
N-hexadecyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23489157
6-(2-methylmorpholin-4-yl)-5-nitro-N-propylpyrimidin-4-amine
CID 80763913
N-ethyl-6-(3-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 80792384
6-morpholin-4-yl-5-nitro-N-propylpyrimidin-4-amine
CID 23487272
N-ethyl-6-(4-methylazepan-1-yl)-5-nitropyrimidin-4-amine
CID 80833797
ethyl 1-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 23489899

Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxypiperidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine?
The IUPAC name of 6-(3-methoxypiperidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine (CID 102971520) is 6-(3-methoxypiperidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine.
What is the SMILES notation for 6-(3-methoxypiperidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine?
The canonical SMILES for 6-(3-methoxypiperidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine is CCCNc1ncnc(N2CCCC(OC)C2)c1[N+](=O)[O-].
What is the InChIKey of 6-(3-methoxypiperidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine?
The InChIKey is GEOKXDJEZZWEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-3-6-14-12-11(18(19)20)13(16-9-15-12)17-7-4-5-10(8-17)21-2/h9-10H,3-8H2,1-2H3,(H,14,15,16).
What are the key properties of 6-(3-methoxypiperidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine?
6-(3-methoxypiperidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine has a molecular weight of 295.34 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxypiperidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine is sourced from PubChem (CID 102971520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).