6-amino-5-[(2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-dimethylpyrimidine-2,4-dione

C13H13N5O5 — CID 162520014

IUPAC6-amino-5-[(2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N)c(/N=C/c2cccc([N+](=O)[O-])c2O)c(=O)n(C)c1=O
InChIInChI=1S/C13H13N5O5/c1-16-11(14)9(12(20)17(2)13(16)21)15-6-7-4-3-5-8(10(7)19)18(22)23/h3-6,19H,14H2,1-2H3/b15-6+
InChIKeyXKKAXPGJBUOPBM-GIDUJCDVSA-N
MW319.28 g/mol
LogP0.03
Rot. Bonds3

About 6-amino-5-[(2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[(2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 162520014) has the molecular formula C13H13N5O5 and a molecular weight of 319.28 g/mol. Its IUPAC name is 6-amino-5-[(2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[(2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID162520014
Molecular FormulaC13H13N5O5
Molecular Weight319.28 g/mol
Exact Mass319.09
IUPAC Name6-amino-5-[(2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N)c(/N=C/c2cccc([N+](=O)[O-])c2O)c(=O)n(C)c1=O
InChIInChI=1S/C13H13N5O5/c1-16-11(14)9(12(20)17(2)13(16)21)15-6-7-4-3-5-8(10(7)19)18(22)23/h3-6,19H,14H2,1-2H3/b15-6+
InChIKeyXKKAXPGJBUOPBM-GIDUJCDVSA-N
XLogP0.03
TPSA145.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 6-amino-5-[(2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[(2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-dimethylpyrimidine-2,4-dione (CID 162520014) is 6-amino-5-[(2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[(2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[(2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-dimethylpyrimidine-2,4-dione is Cn1c(N)c(/N=C/c2cccc([N+](=O)[O-])c2O)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-5-[(2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is XKKAXPGJBUOPBM-GIDUJCDVSA-N. The full InChI is InChI=1S/C13H13N5O5/c1-16-11(14)9(12(20)17(2)13(16)21)15-6-7-4-3-5-8(10(7)19)18(22)23/h3-6,19H,14H2,1-2H3/b15-6+.
What are the key properties of 6-amino-5-[(2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[(2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 319.28 g/mol, XLogP of 0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 162520014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).