1-[2-(methylamino)ethyl]-5-nitropyrimidine-2,4-dione

C7H10N4O4 — CID 63799081

IUPAC1-[2-(methylamino)ethyl]-5-nitropyrimidine-2,4-dione
SMILESCNCCn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C7H10N4O4/c1-8-2-3-10-4-5(11(14)15)6(12)9-7(10)13/h4,8H,2-3H2,1H3,(H,9,12,13)
InChIKeyOHFOSXHYKAXOMI-UHFFFAOYSA-N
MW214.18 g/mol
LogP-1.34
Rot. Bonds4

About 1-[2-(methylamino)ethyl]-5-nitropyrimidine-2,4-dione

1-[2-(methylamino)ethyl]-5-nitropyrimidine-2,4-dione (PubChem CID 63799081) has the molecular formula C7H10N4O4 and a molecular weight of 214.18 g/mol. Its IUPAC name is 1-[2-(methylamino)ethyl]-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(methylamino)ethyl]-5-nitropyrimidine-2,4-dione
PubChem CID63799081
Molecular FormulaC7H10N4O4
Molecular Weight214.18 g/mol
Exact Mass214.07
IUPAC Name1-[2-(methylamino)ethyl]-5-nitropyrimidine-2,4-dione
SMILESCNCCn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C7H10N4O4/c1-8-2-3-10-4-5(11(14)15)6(12)9-7(10)13/h4,8H,2-3H2,1H3,(H,9,12,13)
InChIKeyOHFOSXHYKAXOMI-UHFFFAOYSA-N
XLogP-1.34
TPSA110.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 5-1.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylamino)ethyl]-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-[2-(methylamino)ethyl]-5-nitropyrimidine-2,4-dione (CID 63799081) is 1-[2-(methylamino)ethyl]-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(methylamino)ethyl]-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(methylamino)ethyl]-5-nitropyrimidine-2,4-dione is CNCCn1cc([N+](=O)[O-])c(=O)[nH]c1=O.
What is the InChIKey of 1-[2-(methylamino)ethyl]-5-nitropyrimidine-2,4-dione?
The InChIKey is OHFOSXHYKAXOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O4/c1-8-2-3-10-4-5(11(14)15)6(12)9-7(10)13/h4,8H,2-3H2,1H3,(H,9,12,13).
What are the key properties of 1-[2-(methylamino)ethyl]-5-nitropyrimidine-2,4-dione?
1-[2-(methylamino)ethyl]-5-nitropyrimidine-2,4-dione has a molecular weight of 214.18 g/mol, XLogP of -1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylamino)ethyl]-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 63799081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).