2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

C15H16N4O4 — CID 22310288

IUPAC2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
SMILESCCN(C)c1ccc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1
InChIInChI=1S/C15H16N4O4/c1-3-18(2)11-7-4-10(5-8-11)6-9-12-16-14(20)13(19(22)23)15(21)17-12/h4-9H,3H2,1-2H3,(H2,16,17,20,21)/b9-6+
InChIKeyDPLAIBDFXQEGSG-RMKNXTFCSA-N
MW316.32 g/mol
LogP2.01
Rot. Bonds5

About 2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (PubChem CID 22310288) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is 2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
PubChem CID22310288
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
SMILESCCN(C)c1ccc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1
InChIInChI=1S/C15H16N4O4/c1-3-18(2)11-7-4-10(5-8-11)6-9-12-16-14(20)13(19(22)23)15(21)17-12/h4-9H,3H2,1-2H3,(H2,16,17,20,21)/b9-6+
InChIKeyDPLAIBDFXQEGSG-RMKNXTFCSA-N
XLogP2.01
TPSA112.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (CID 22310288) is 2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is CCN(C)c1ccc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1.
What is the InChIKey of 2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The InChIKey is DPLAIBDFXQEGSG-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-3-18(2)11-7-4-10(5-8-11)6-9-12-16-14(20)13(19(22)23)15(21)17-12/h4-9H,3H2,1-2H3,(H2,16,17,20,21)/b9-6+.
What are the key properties of 2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one has a molecular weight of 316.32 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 22310288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).