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

C15H18N4O5 — CID 2732574

IUPAC6-amino-5-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCOc1ccccc1C(C[N+](=O)[O-])c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C15H18N4O5/c1-17-13(16)12(14(20)18(2)15(17)21)10(8-19(22)23)9-6-4-5-7-11(9)24-3/h4-7,10H,8,16H2,1-3H3
InChIKeyRCJPUSOUOAULCR-UHFFFAOYSA-N
MW334.33 g/mol
LogP0.08
Rot. Bonds5

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

6-amino-5-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 2732574) has the molecular formula C15H18N4O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is 6-amino-5-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID2732574
Molecular FormulaC15H18N4O5
Molecular Weight334.33 g/mol
Exact Mass334.13
IUPAC Name6-amino-5-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCOc1ccccc1C(C[N+](=O)[O-])c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C15H18N4O5/c1-17-13(16)12(14(20)18(2)15(17)21)10(8-19(22)23)9-6-4-5-7-11(9)24-3/h4-7,10H,8,16H2,1-3H3
InChIKeyRCJPUSOUOAULCR-UHFFFAOYSA-N
XLogP0.08
TPSA122.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 50.08
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-nitroethyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-dimethylpyrimidine-2,4-dione (CID 2732574) is 6-amino-5-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-dimethylpyrimidine-2,4-dione is COc1ccccc1C(C[N+](=O)[O-])c1c(N)n(C)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-5-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is RCJPUSOUOAULCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5/c1-17-13(16)12(14(20)18(2)15(17)21)10(8-19(22)23)9-6-4-5-7-11(9)24-3/h4-7,10H,8,16H2,1-3H3.
What are the key properties of 6-amino-5-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 334.33 g/mol, XLogP of 0.08, 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-nitroethyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 2732574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).