N-ethyl-6-[3-(2-methoxyethoxy)propoxy]-5-nitropyrimidin-4-amine

C12H20N4O5 — CID 103408213

IUPACN-ethyl-6-[3-(2-methoxyethoxy)propoxy]-5-nitropyrimidin-4-amine
SMILESCCNc1ncnc(OCCCOCCOC)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O5/c1-3-13-11-10(16(17)18)12(15-9-14-11)21-6-4-5-20-8-7-19-2/h9H,3-8H2,1-2H3,(H,13,14,15)
InChIKeyBENSWSKLNSKSJN-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.25
Rot. Bonds11

About N-ethyl-6-[3-(2-methoxyethoxy)propoxy]-5-nitropyrimidin-4-amine

N-ethyl-6-[3-(2-methoxyethoxy)propoxy]-5-nitropyrimidin-4-amine (PubChem CID 103408213) has the molecular formula C12H20N4O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is N-ethyl-6-[3-(2-methoxyethoxy)propoxy]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-6-[3-(2-methoxyethoxy)propoxy]-5-nitropyrimidin-4-amine
PubChem CID103408213
Molecular FormulaC12H20N4O5
Molecular Weight300.31 g/mol
Exact Mass300.14
IUPAC NameN-ethyl-6-[3-(2-methoxyethoxy)propoxy]-5-nitropyrimidin-4-amine
SMILESCCNc1ncnc(OCCCOCCOC)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O5/c1-3-13-11-10(16(17)18)12(15-9-14-11)21-6-4-5-20-8-7-19-2/h9H,3-8H2,1-2H3,(H,13,14,15)
InChIKeyBENSWSKLNSKSJN-UHFFFAOYSA-N
XLogP1.25
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

6-(2-ethoxyethoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 80858662
6-(2-methoxyethoxy)-5-nitro-N-pentylpyrimidin-4-amine
CID 82455140
6-(2-methoxyethoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 80860362
4-N-[2-(2-methoxyethoxy)ethyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80793151
6-(2-methoxyethoxy)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine
CID 82455146
N-ethyl-6-(3-methylbutan-2-yloxy)-5-nitropyrimidin-4-amine
CID 80882486
6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-nitropyrimidin-4-amine
CID 104568154
5-nitro-6-propoxy-N-propylpyrimidin-4-amine
CID 80866918
N-ethyl-6-[2-(2-methoxyethoxy)ethoxy]-5-methylpyrimidin-4-amine
CID 104568195
N,5-diethyl-6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-amine
CID 104568314
N-(2-methoxyethyl)-6-(2-methylpropoxy)-5-nitropyrimidin-4-amine
CID 82454625
N-ethyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidin-4-amine
CID 80859792

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-[3-(2-methoxyethoxy)propoxy]-5-nitropyrimidin-4-amine?
The IUPAC name of N-ethyl-6-[3-(2-methoxyethoxy)propoxy]-5-nitropyrimidin-4-amine (CID 103408213) is N-ethyl-6-[3-(2-methoxyethoxy)propoxy]-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-ethyl-6-[3-(2-methoxyethoxy)propoxy]-5-nitropyrimidin-4-amine?
The canonical SMILES for N-ethyl-6-[3-(2-methoxyethoxy)propoxy]-5-nitropyrimidin-4-amine is CCNc1ncnc(OCCCOCCOC)c1[N+](=O)[O-].
What is the InChIKey of N-ethyl-6-[3-(2-methoxyethoxy)propoxy]-5-nitropyrimidin-4-amine?
The InChIKey is BENSWSKLNSKSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O5/c1-3-13-11-10(16(17)18)12(15-9-14-11)21-6-4-5-20-8-7-19-2/h9H,3-8H2,1-2H3,(H,13,14,15).
What are the key properties of N-ethyl-6-[3-(2-methoxyethoxy)propoxy]-5-nitropyrimidin-4-amine?
N-ethyl-6-[3-(2-methoxyethoxy)propoxy]-5-nitropyrimidin-4-amine has a molecular weight of 300.31 g/mol, XLogP of 1.25, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-[3-(2-methoxyethoxy)propoxy]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 103408213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).