N-[3-(2-methoxyethoxy)propyl]-5-nitropyrimidin-2-amine

C10H16N4O4 — CID 113434393

IUPACN-[3-(2-methoxyethoxy)propyl]-5-nitropyrimidin-2-amine
SMILESCOCCOCCCNc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C10H16N4O4/c1-17-5-6-18-4-2-3-11-10-12-7-9(8-13-10)14(15)16/h7-8H,2-6H2,1H3,(H,11,12,13)
InChIKeyGKUWGCASWDTPTR-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.85
Rot. Bonds9

About N-[3-(2-methoxyethoxy)propyl]-5-nitropyrimidin-2-amine

N-[3-(2-methoxyethoxy)propyl]-5-nitropyrimidin-2-amine (PubChem CID 113434393) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is N-[3-(2-methoxyethoxy)propyl]-5-nitropyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-(2-methoxyethoxy)propyl]-5-nitropyrimidin-2-amine
PubChem CID113434393
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC NameN-[3-(2-methoxyethoxy)propyl]-5-nitropyrimidin-2-amine
SMILESCOCCOCCCNc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C10H16N4O4/c1-17-5-6-18-4-2-3-11-10-12-7-9(8-13-10)14(15)16/h7-8H,2-6H2,1H3,(H,11,12,13)
InChIKeyGKUWGCASWDTPTR-UHFFFAOYSA-N
XLogP0.85
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.85
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-(2-methoxyethoxy)propyl]-5-nitropyridin-2-amine
CID 103604260
N-(2-butoxyethyl)-5-nitropyrimidin-2-amine
CID 61169725
2-[2-[(5-nitropyrimidin-2-yl)amino]ethoxy]ethanol
CID 62498634
ethyl 4-[(5-nitropyrimidin-2-yl)amino]butanoate
CID 64578558
5-nitro-N-(3-piperidin-4-yloxypropyl)pyrimidin-2-amine
CID 63871178
N-(3-cyclopropylpropyl)-5-nitropyrimidin-2-amine
CID 104626084
2-[2-[(5-nitropyrimidin-2-yl)amino]ethoxy]acetamide
CID 114162578
N-(3-methoxypropyl)-3-methyl-5-nitropyridin-2-amine
CID 62477722
N-[4-(2-methoxyethoxy)butyl]-5-nitro-1,3-thiazol-2-amine
CID 102771044
N-[2-(4-aminophenoxy)ethyl]-5-nitropyrimidin-2-amine
CID 63238244
tert-butyl N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate
CID 104626018
3-methoxy-N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]benzamide
CID 133467918

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethoxy)propyl]-5-nitropyrimidin-2-amine?
The IUPAC name of N-[3-(2-methoxyethoxy)propyl]-5-nitropyrimidin-2-amine (CID 113434393) is N-[3-(2-methoxyethoxy)propyl]-5-nitropyrimidin-2-amine.
What is the SMILES notation for N-[3-(2-methoxyethoxy)propyl]-5-nitropyrimidin-2-amine?
The canonical SMILES for N-[3-(2-methoxyethoxy)propyl]-5-nitropyrimidin-2-amine is COCCOCCCNc1ncc([N+](=O)[O-])cn1.
What is the InChIKey of N-[3-(2-methoxyethoxy)propyl]-5-nitropyrimidin-2-amine?
The InChIKey is GKUWGCASWDTPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4/c1-17-5-6-18-4-2-3-11-10-12-7-9(8-13-10)14(15)16/h7-8H,2-6H2,1H3,(H,11,12,13).
What are the key properties of N-[3-(2-methoxyethoxy)propyl]-5-nitropyrimidin-2-amine?
N-[3-(2-methoxyethoxy)propyl]-5-nitropyrimidin-2-amine has a molecular weight of 256.26 g/mol, XLogP of 0.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethoxy)propyl]-5-nitropyrimidin-2-amine is sourced from PubChem (CID 113434393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).