6-amino-5-[1-(2-methoxyphenyl)-2-nitropropyl]-1,3-dimethylpyrimidine-2,4-dione

C16H20N4O5 — CID 2732793

IUPAC6-amino-5-[1-(2-methoxyphenyl)-2-nitropropyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCOc1ccccc1C(c1c(N)n(C)c(=O)n(C)c1=O)C(C)[N+](=O)[O-]
InChIInChI=1S/C16H20N4O5/c1-9(20(23)24)12(10-7-5-6-8-11(10)25-4)13-14(17)18(2)16(22)19(3)15(13)21/h5-9,12H,17H2,1-4H3
InChIKeyMFFVYROVQWNVBE-UHFFFAOYSA-N
MW348.36 g/mol
LogP0.47
Rot. Bonds5

About 6-amino-5-[1-(2-methoxyphenyl)-2-nitropropyl]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[1-(2-methoxyphenyl)-2-nitropropyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 2732793) has the molecular formula C16H20N4O5 and a molecular weight of 348.36 g/mol. Its IUPAC name is 6-amino-5-[1-(2-methoxyphenyl)-2-nitropropyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[1-(2-methoxyphenyl)-2-nitropropyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID2732793
Molecular FormulaC16H20N4O5
Molecular Weight348.36 g/mol
Exact Mass348.14
IUPAC Name6-amino-5-[1-(2-methoxyphenyl)-2-nitropropyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCOc1ccccc1C(c1c(N)n(C)c(=O)n(C)c1=O)C(C)[N+](=O)[O-]
InChIInChI=1S/C16H20N4O5/c1-9(20(23)24)12(10-7-5-6-8-11(10)25-4)13-14(17)18(2)16(22)19(3)15(13)21/h5-9,12H,17H2,1-4H3
InChIKeyMFFVYROVQWNVBE-UHFFFAOYSA-N
XLogP0.47
TPSA122.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-amino-5-[1-(2-methoxyphenyl)-2-nitropropyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[1-(2-methoxyphenyl)-2-nitropropyl]-1,3-dimethylpyrimidine-2,4-dione (CID 2732793) is 6-amino-5-[1-(2-methoxyphenyl)-2-nitropropyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[1-(2-methoxyphenyl)-2-nitropropyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[1-(2-methoxyphenyl)-2-nitropropyl]-1,3-dimethylpyrimidine-2,4-dione is COc1ccccc1C(c1c(N)n(C)c(=O)n(C)c1=O)C(C)[N+](=O)[O-].
What is the InChIKey of 6-amino-5-[1-(2-methoxyphenyl)-2-nitropropyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is MFFVYROVQWNVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5/c1-9(20(23)24)12(10-7-5-6-8-11(10)25-4)13-14(17)18(2)16(22)19(3)15(13)21/h5-9,12H,17H2,1-4H3.
What are the key properties of 6-amino-5-[1-(2-methoxyphenyl)-2-nitropropyl]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[1-(2-methoxyphenyl)-2-nitropropyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 348.36 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[1-(2-methoxyphenyl)-2-nitropropyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 2732793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).