2-amino-6-(2,2-diethoxyethylamino)-3-methyl-5-nitropyrimidin-4-one

C11H19N5O5 — CID 5060466

IUPAC2-amino-6-(2,2-diethoxyethylamino)-3-methyl-5-nitropyrimidin-4-one
SMILESCCOC(CNc1nc(N)n(C)c(=O)c1[N+](=O)[O-])OCC
InChIInChI=1S/C11H19N5O5/c1-4-20-7(21-5-2)6-13-9-8(16(18)19)10(17)15(3)11(12)14-9/h7,13H,4-6H2,1-3H3,(H2,12,14)
InChIKeyUOPDYRMFLJLWFM-UHFFFAOYSA-N
MW301.30 g/mol
LogP0.08
Rot. Bonds8

About 2-amino-6-(2,2-diethoxyethylamino)-3-methyl-5-nitropyrimidin-4-one

2-amino-6-(2,2-diethoxyethylamino)-3-methyl-5-nitropyrimidin-4-one (PubChem CID 5060466) has the molecular formula C11H19N5O5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 2-amino-6-(2,2-diethoxyethylamino)-3-methyl-5-nitropyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-(2,2-diethoxyethylamino)-3-methyl-5-nitropyrimidin-4-one
PubChem CID5060466
Molecular FormulaC11H19N5O5
Molecular Weight301.30 g/mol
Exact Mass301.14
IUPAC Name2-amino-6-(2,2-diethoxyethylamino)-3-methyl-5-nitropyrimidin-4-one
SMILESCCOC(CNc1nc(N)n(C)c(=O)c1[N+](=O)[O-])OCC
InChIInChI=1S/C11H19N5O5/c1-4-20-7(21-5-2)6-13-9-8(16(18)19)10(17)15(3)11(12)14-9/h7,13H,4-6H2,1-3H3,(H2,12,14)
InChIKeyUOPDYRMFLJLWFM-UHFFFAOYSA-N
XLogP0.08
TPSA134.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-amino-6-(2,2-diethoxyethylamino)-3-methyl-5-nitropyrimidin-4-one?
The IUPAC name of 2-amino-6-(2,2-diethoxyethylamino)-3-methyl-5-nitropyrimidin-4-one (CID 5060466) is 2-amino-6-(2,2-diethoxyethylamino)-3-methyl-5-nitropyrimidin-4-one.
What is the SMILES notation for 2-amino-6-(2,2-diethoxyethylamino)-3-methyl-5-nitropyrimidin-4-one?
The canonical SMILES for 2-amino-6-(2,2-diethoxyethylamino)-3-methyl-5-nitropyrimidin-4-one is CCOC(CNc1nc(N)n(C)c(=O)c1[N+](=O)[O-])OCC.
What is the InChIKey of 2-amino-6-(2,2-diethoxyethylamino)-3-methyl-5-nitropyrimidin-4-one?
The InChIKey is UOPDYRMFLJLWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O5/c1-4-20-7(21-5-2)6-13-9-8(16(18)19)10(17)15(3)11(12)14-9/h7,13H,4-6H2,1-3H3,(H2,12,14).
What are the key properties of 2-amino-6-(2,2-diethoxyethylamino)-3-methyl-5-nitropyrimidin-4-one?
2-amino-6-(2,2-diethoxyethylamino)-3-methyl-5-nitropyrimidin-4-one has a molecular weight of 301.30 g/mol, XLogP of 0.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2,2-diethoxyethylamino)-3-methyl-5-nitropyrimidin-4-one is sourced from PubChem (CID 5060466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).