3-butyl-6-[(E)-2-(dimethylamino)ethenyl]-1-methyl-5-nitropyrimidine-2,4-dione

C13H20N4O4 — CID 122527164

IUPAC3-butyl-6-[(E)-2-(dimethylamino)ethenyl]-1-methyl-5-nitropyrimidine-2,4-dione
SMILESCCCCn1c(=O)c([N+](=O)[O-])c(/C=C/N(C)C)n(C)c1=O
InChIInChI=1S/C13H20N4O4/c1-5-6-8-16-12(18)11(17(20)21)10(7-9-14(2)3)15(4)13(16)19/h7,9H,5-6,8H2,1-4H3/b9-7+
InChIKeyBOZFJRJSKPRPLG-VQHVLOKHSA-N
MW296.33 g/mol
LogP0.79
Rot. Bonds6

About 3-butyl-6-[(E)-2-(dimethylamino)ethenyl]-1-methyl-5-nitropyrimidine-2,4-dione

3-butyl-6-[(E)-2-(dimethylamino)ethenyl]-1-methyl-5-nitropyrimidine-2,4-dione (PubChem CID 122527164) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-butyl-6-[(E)-2-(dimethylamino)ethenyl]-1-methyl-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name3-butyl-6-[(E)-2-(dimethylamino)ethenyl]-1-methyl-5-nitropyrimidine-2,4-dione
PubChem CID122527164
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name3-butyl-6-[(E)-2-(dimethylamino)ethenyl]-1-methyl-5-nitropyrimidine-2,4-dione
SMILESCCCCn1c(=O)c([N+](=O)[O-])c(/C=C/N(C)C)n(C)c1=O
InChIInChI=1S/C13H20N4O4/c1-5-6-8-16-12(18)11(17(20)21)10(7-9-14(2)3)15(4)13(16)19/h7,9H,5-6,8H2,1-4H3/b9-7+
InChIKeyBOZFJRJSKPRPLG-VQHVLOKHSA-N
XLogP0.79
TPSA90.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.79
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-[(E)-2-(dimethylamino)ethenyl]-1-methyl-5-nitropyrimidine-2,4-dione?
The IUPAC name of 3-butyl-6-[(E)-2-(dimethylamino)ethenyl]-1-methyl-5-nitropyrimidine-2,4-dione (CID 122527164) is 3-butyl-6-[(E)-2-(dimethylamino)ethenyl]-1-methyl-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 3-butyl-6-[(E)-2-(dimethylamino)ethenyl]-1-methyl-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 3-butyl-6-[(E)-2-(dimethylamino)ethenyl]-1-methyl-5-nitropyrimidine-2,4-dione is CCCCn1c(=O)c([N+](=O)[O-])c(/C=C/N(C)C)n(C)c1=O.
What is the InChIKey of 3-butyl-6-[(E)-2-(dimethylamino)ethenyl]-1-methyl-5-nitropyrimidine-2,4-dione?
The InChIKey is BOZFJRJSKPRPLG-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-5-6-8-16-12(18)11(17(20)21)10(7-9-14(2)3)15(4)13(16)19/h7,9H,5-6,8H2,1-4H3/b9-7+.
What are the key properties of 3-butyl-6-[(E)-2-(dimethylamino)ethenyl]-1-methyl-5-nitropyrimidine-2,4-dione?
3-butyl-6-[(E)-2-(dimethylamino)ethenyl]-1-methyl-5-nitropyrimidine-2,4-dione has a molecular weight of 296.33 g/mol, XLogP of 0.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-[(E)-2-(dimethylamino)ethenyl]-1-methyl-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 122527164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).