1-[2-(2-methoxyethylamino)ethyl]-5-nitropyrimidin-2-one

C9H14N4O4 — CID 104697360

IUPAC1-[2-(2-methoxyethylamino)ethyl]-5-nitropyrimidin-2-one
SMILESCOCCNCCn1cc([N+](=O)[O-])cnc1=O
InChIInChI=1S/C9H14N4O4/c1-17-5-3-10-2-4-12-7-8(13(15)16)6-11-9(12)14/h6-7,10H,2-5H2,1H3
InChIKeyKYYLQPWRKLEDOA-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.61
Rot. Bonds7

About 1-[2-(2-methoxyethylamino)ethyl]-5-nitropyrimidin-2-one

1-[2-(2-methoxyethylamino)ethyl]-5-nitropyrimidin-2-one (PubChem CID 104697360) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 1-[2-(2-methoxyethylamino)ethyl]-5-nitropyrimidin-2-one.

Molecular Properties

Compound Name1-[2-(2-methoxyethylamino)ethyl]-5-nitropyrimidin-2-one
PubChem CID104697360
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name1-[2-(2-methoxyethylamino)ethyl]-5-nitropyrimidin-2-one
SMILESCOCCNCCn1cc([N+](=O)[O-])cnc1=O
InChIInChI=1S/C9H14N4O4/c1-17-5-3-10-2-4-12-7-8(13(15)16)6-11-9(12)14/h6-7,10H,2-5H2,1H3
InChIKeyKYYLQPWRKLEDOA-UHFFFAOYSA-N
XLogP-0.61
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.61
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

1-[2-(methylamino)ethyl]-5-nitropyrimidin-2-one
CID 83831471
1-[2-(3-methylbutan-2-ylamino)ethyl]-5-nitropyrimidin-2-one
CID 104697353
5-nitro-1-[3-(propan-2-ylamino)propyl]pyrimidin-2-one
CID 113442584
1-[4-(2-methylpropylamino)butyl]-5-nitropyrimidin-2-one
CID 104697363
1-[3-(cyclopropylamino)propyl]-5-nitropyrimidin-2-one
CID 104697257
1-[2-(dicyclopropylmethylamino)ethyl]-5-nitropyrimidin-2-one
CID 104697357
1-[2-(2-fluoroanilino)ethyl]-5-nitropyrimidin-2-one
CID 104697317
1-[2-(5-nitro-2-oxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide
CID 104697400
5-methyl-1-[2-(propylamino)ethyl]pyrimidin-2-one
CID 63206330
1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-nitropyrimidin-2-one
CID 103073017
1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-nitropyrimidin-2-one
CID 104697409
1-(3-methyl-2-oxopentyl)-5-nitropyrimidin-2-one
CID 104697236

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyethylamino)ethyl]-5-nitropyrimidin-2-one?
The IUPAC name of 1-[2-(2-methoxyethylamino)ethyl]-5-nitropyrimidin-2-one (CID 104697360) is 1-[2-(2-methoxyethylamino)ethyl]-5-nitropyrimidin-2-one.
What is the SMILES notation for 1-[2-(2-methoxyethylamino)ethyl]-5-nitropyrimidin-2-one?
The canonical SMILES for 1-[2-(2-methoxyethylamino)ethyl]-5-nitropyrimidin-2-one is COCCNCCn1cc([N+](=O)[O-])cnc1=O.
What is the InChIKey of 1-[2-(2-methoxyethylamino)ethyl]-5-nitropyrimidin-2-one?
The InChIKey is KYYLQPWRKLEDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-17-5-3-10-2-4-12-7-8(13(15)16)6-11-9(12)14/h6-7,10H,2-5H2,1H3.
What are the key properties of 1-[2-(2-methoxyethylamino)ethyl]-5-nitropyrimidin-2-one?
1-[2-(2-methoxyethylamino)ethyl]-5-nitropyrimidin-2-one has a molecular weight of 242.23 g/mol, XLogP of -0.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyethylamino)ethyl]-5-nitropyrimidin-2-one is sourced from PubChem (CID 104697360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).