1-(2-imidazol-1-ylethyl)-5-nitropyrimidine-2,4-dione

C9H9N5O4 — CID 63812274

IUPAC1-(2-imidazol-1-ylethyl)-5-nitropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCn2ccnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9N5O4/c15-8-7(14(17)18)5-13(9(16)11-8)4-3-12-2-1-10-6-12/h1-2,5-6H,3-4H2,(H,11,15,16)
InChIKeyDWCMXTAPSMHAFE-UHFFFAOYSA-N
MW251.20 g/mol
LogP-0.66
Rot. Bonds4

About 1-(2-imidazol-1-ylethyl)-5-nitropyrimidine-2,4-dione

1-(2-imidazol-1-ylethyl)-5-nitropyrimidine-2,4-dione (PubChem CID 63812274) has the molecular formula C9H9N5O4 and a molecular weight of 251.20 g/mol. Its IUPAC name is 1-(2-imidazol-1-ylethyl)-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2-imidazol-1-ylethyl)-5-nitropyrimidine-2,4-dione
PubChem CID63812274
Molecular FormulaC9H9N5O4
Molecular Weight251.20 g/mol
Exact Mass251.07
IUPAC Name1-(2-imidazol-1-ylethyl)-5-nitropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCn2ccnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9N5O4/c15-8-7(14(17)18)5-13(9(16)11-8)4-3-12-2-1-10-6-12/h1-2,5-6H,3-4H2,(H,11,15,16)
InChIKeyDWCMXTAPSMHAFE-UHFFFAOYSA-N
XLogP-0.66
TPSA115.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

1-[2-(methylamino)ethyl]-5-nitropyrimidine-2,4-dione
CID 63799081
5-nitro-1-(2-piperidin-1-ylethyl)pyrimidine-2,4-dione
CID 63810983
1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione
CID 55238448
methyl 4-(5-nitro-2,4-dioxopyrimidin-1-yl)butanoate
CID 63799397
1-(3-methoxy-3-methylbutyl)-5-nitropyrimidine-2,4-dione
CID 103037337
2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate
CID 7175713
5-nitro-1-(3-phenylpropyl)pyrimidine-2,4-dione
CID 63811604
1-(2-ethylbutyl)-5-nitropyrimidine-2,4-dione
CID 82925345
1-(3-chloroprop-2-enyl)-5-nitropyrimidine-2,4-dione
CID 78951342
1-[2-(2-nitrophenyl)ethyl]imidazole
CID 63811296
1-[(4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810824
1-[(3,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 24757187

Frequently Asked Questions

What is the IUPAC name of 1-(2-imidazol-1-ylethyl)-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-(2-imidazol-1-ylethyl)-5-nitropyrimidine-2,4-dione (CID 63812274) is 1-(2-imidazol-1-ylethyl)-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-(2-imidazol-1-ylethyl)-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-(2-imidazol-1-ylethyl)-5-nitropyrimidine-2,4-dione is O=c1[nH]c(=O)n(CCn2ccnc2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-imidazol-1-ylethyl)-5-nitropyrimidine-2,4-dione?
The InChIKey is DWCMXTAPSMHAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O4/c15-8-7(14(17)18)5-13(9(16)11-8)4-3-12-2-1-10-6-12/h1-2,5-6H,3-4H2,(H,11,15,16).
What are the key properties of 1-(2-imidazol-1-ylethyl)-5-nitropyrimidine-2,4-dione?
1-(2-imidazol-1-ylethyl)-5-nitropyrimidine-2,4-dione has a molecular weight of 251.20 g/mol, XLogP of -0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-imidazol-1-ylethyl)-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 63812274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).