N-(2-methoxyethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine

C13H21N5O3 — CID 23491955

IUPACN-(2-methoxyethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCOCCNc1ncnc(N2CCCC(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O3/c1-10-4-3-6-17(8-10)13-11(18(19)20)12(15-9-16-13)14-5-7-21-2/h9-10H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyAPYJAXBLBYNRAW-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.68
Rot. Bonds6

About N-(2-methoxyethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine

N-(2-methoxyethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 23491955) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is N-(2-methoxyethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
PubChem CID23491955
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC NameN-(2-methoxyethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCOCCNc1ncnc(N2CCCC(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O3/c1-10-4-3-6-17(8-10)13-11(18(19)20)12(15-9-16-13)14-5-7-21-2/h9-10H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyAPYJAXBLBYNRAW-UHFFFAOYSA-N
XLogP1.68
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 ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxypropyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491898
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23480104
6-(4-methylazepan-1-yl)-5-nitro-N-propylpyrimidin-4-amine
CID 80816853
6-(3-methoxypiperidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine
CID 102971520
N-(furan-2-ylmethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491913
N-ethyl-6-(4-methylazepan-1-yl)-5-nitropyrimidin-4-amine
CID 80833797
1-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane
CID 23489697
2-N-(2-methoxyethyl)-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7529095
ethyl 1-[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494177
6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 7067023
N-(4-bromophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491938
N-ethyl-6-(3-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 80792384

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(2-methoxyethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (CID 23491955) is N-(2-methoxyethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(2-methoxyethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(2-methoxyethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is COCCNc1ncnc(N2CCCC(C)C2)c1[N+](=O)[O-].
What is the InChIKey of N-(2-methoxyethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is APYJAXBLBYNRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-10-4-3-6-17(8-10)13-11(18(19)20)12(15-9-16-13)14-5-7-21-2/h9-10H,3-8H2,1-2H3,(H,14,15,16).
What are the key properties of N-(2-methoxyethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
N-(2-methoxyethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 295.34 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23491955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).