6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-3-propyl-1H-pyrimidine-2,4-dione

C11H16N4O4 — CID 10107062

IUPAC6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-3-propyl-1H-pyrimidine-2,4-dione
SMILESCCCn1c(=O)[nH]c(/C=C/N(C)C)c([N+](=O)[O-])c1=O
InChIInChI=1S/C11H16N4O4/c1-4-6-14-10(16)9(15(18)19)8(12-11(14)17)5-7-13(2)3/h5,7H,4,6H2,1-3H3,(H,12,17)/b7-5+
InChIKeyZBVQBCGCFRSAHX-FNORWQNLSA-N
MW268.27 g/mol
LogP0.39
Rot. Bonds5

About 6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-3-propyl-1H-pyrimidine-2,4-dione

6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-3-propyl-1H-pyrimidine-2,4-dione (PubChem CID 10107062) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-3-propyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-3-propyl-1H-pyrimidine-2,4-dione
PubChem CID10107062
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-3-propyl-1H-pyrimidine-2,4-dione
SMILESCCCn1c(=O)[nH]c(/C=C/N(C)C)c([N+](=O)[O-])c1=O
InChIInChI=1S/C11H16N4O4/c1-4-6-14-10(16)9(15(18)19)8(12-11(14)17)5-7-13(2)3/h5,7H,4,6H2,1-3H3,(H,12,17)/b7-5+
InChIKeyZBVQBCGCFRSAHX-FNORWQNLSA-N
XLogP0.39
TPSA101.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.39
H-Bond Donors ≤ 51
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 6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-3-propyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-3-propyl-1H-pyrimidine-2,4-dione (CID 10107062) is 6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-3-propyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-3-propyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-3-propyl-1H-pyrimidine-2,4-dione is CCCn1c(=O)[nH]c(/C=C/N(C)C)c([N+](=O)[O-])c1=O.
What is the InChIKey of 6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-3-propyl-1H-pyrimidine-2,4-dione?
The InChIKey is ZBVQBCGCFRSAHX-FNORWQNLSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-4-6-14-10(16)9(15(18)19)8(12-11(14)17)5-7-13(2)3/h5,7H,4,6H2,1-3H3,(H,12,17)/b7-5+.
What are the key properties of 6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-3-propyl-1H-pyrimidine-2,4-dione?
6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-3-propyl-1H-pyrimidine-2,4-dione has a molecular weight of 268.27 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-3-propyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 10107062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).