2-amino-3-(2-ethoxyethyl)-6-methylpyrimidin-4-one;2-(2-amino-4-methyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;2-amino-4-methyl-1H-pyrimidin-6-one;2-(2-amino-6-methylpyrimidin-4-yl)oxyethoxymethylphosphonic acid;bis(4-(2-ethoxyethoxy)-6-methylpyrimidin-2-amine)

C48H80N18O17P2 — CID 159498470

IUPAC2-amino-3-(2-ethoxyethyl)-6-methylpyrimidin-4-one;2-(2-amino-4-methyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;2-amino-4-methyl-1H-pyrimidin-6-one;2-(2-amino-6-methylpyrimidin-4-yl)oxyethoxymethylphosphonic acid;bis(4-(2-ethoxyethoxy)-6-methylpyrimidin-2-amine)
SMILESCCOCCOc1cc(C)nc(N)n1.CCOCCOc1cc(C)nc(N)n1.CCOCCn1c(N)nc(C)cc1=O.Cc1cc(=O)[nH]c(N)n1.Cc1cc(=O)n(CCOCP(=O)(O)O)c(N)n1.Cc1cc(OCCOCP(=O)(O)O)nc(N)n1
InChIInChI=1S/3C9H15N3O2.2C8H14N3O5P.C5H7N3O/c2*1-3-13-4-5-14-8-6-7(2)11-9(10)12-8;1-3-14-5-4-12-8(13)6-7(2)11-9(12)10;1-6-4-7(11-8(9)10-6)16-3-2-15-5-17(12,13)14;1-6-4-7(12)11(8(9)10-6)2-3-16-5-17(13,14)15;1-3-2-4(9)8-5(6)7-3/h2*6H,3-5H2,1-2H3,(H2,10,11,12);6H,3-5H2,1-2H3,(H2,10,11);4H,2-3,5H2,1H3,(H2,9,10,11)(H2,12,13,14);4H,2-3,5H2,1H3,(H2,9,10)(H2,13,14,15);2H,1H3,(H3,6,7,8,9)
InChIKeyLZBSONVJXSUAOT-UHFFFAOYSA-N
MW1243.22 g/mol
LogP0.58
Rot. Bonds25

About 2-amino-3-(2-ethoxyethyl)-6-methylpyrimidin-4-one;2-(2-amino-4-methyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;2-amino-4-methyl-1H-pyrimidin-6-one;2-(2-amino-6-methylpyrimidin-4-yl)oxyethoxymethylphosphonic acid;bis(4-(2-ethoxyethoxy)-6-methylpyrimidin-2-amine)

2-amino-3-(2-ethoxyethyl)-6-methylpyrimidin-4-one;2-(2-amino-4-methyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;2-amino-4-methyl-1H-pyrimidin-6-one;2-(2-amino-6-methylpyrimidin-4-yl)oxyethoxymethylphosphonic acid;bis(4-(2-ethoxyethoxy)-6-methylpyrimidin-2-amine) (PubChem CID 159498470) has the molecular formula C48H80N18O17P2 and a molecular weight of 1243.22 g/mol. Its IUPAC name is 2-amino-3-(2-ethoxyethyl)-6-methylpyrimidin-4-one;2-(2-amino-4-methyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;2-amino-4-methyl-1H-pyrimidin-6-one;2-(2-amino-6-methylpyrimidin-4-yl)oxyethoxymethylphosphonic acid;bis(4-(2-ethoxyethoxy)-6-methylpyrimidin-2-amine).

Molecular Properties

Compound Name2-amino-3-(2-ethoxyethyl)-6-methylpyrimidin-4-one;2-(2-amino-4-methyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;2-amino-4-methyl-1H-pyrimidin-6-one;2-(2-amino-6-methylpyrimidin-4-yl)oxyethoxymethylphosphonic acid;bis(4-(2-ethoxyethoxy)-6-methylpyrimidin-2-amine)
PubChem CID159498470
Molecular FormulaC48H80N18O17P2
Molecular Weight1243.22 g/mol
Exact Mass1242.54
IUPAC Name2-amino-3-(2-ethoxyethyl)-6-methylpyrimidin-4-one;2-(2-amino-4-methyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;2-amino-4-methyl-1H-pyrimidin-6-one;2-(2-amino-6-methylpyrimidin-4-yl)oxyethoxymethylphosphonic acid;bis(4-(2-ethoxyethoxy)-6-methylpyrimidin-2-amine)
SMILESCCOCCOc1cc(C)nc(N)n1.CCOCCOc1cc(C)nc(N)n1.CCOCCn1c(N)nc(C)cc1=O.Cc1cc(=O)[nH]c(N)n1.Cc1cc(=O)n(CCOCP(=O)(O)O)c(N)n1.Cc1cc(OCCOCP(=O)(O)O)nc(N)n1
InChIInChI=1S/3C9H15N3O2.2C8H14N3O5P.C5H7N3O/c2*1-3-13-4-5-14-8-6-7(2)11-9(10)12-8;1-3-14-5-4-12-8(13)6-7(2)11-9(12)10;1-6-4-7(11-8(9)10-6)16-3-2-15-5-17(12,13)14;1-6-4-7(12)11(8(9)10-6)2-3-16-5-17(13,14)15;1-3-2-4(9)8-5(6)7-3/h2*6H,3-5H2,1-2H3,(H2,10,11,12);6H,3-5H2,1-2H3,(H2,10,11);4H,2-3,5H2,1H3,(H2,9,10,11)(H2,12,13,14);4H,2-3,5H2,1H3,(H2,9,10)(H2,13,14,15);2H,1H3,(H3,6,7,8,9)
InChIKeyLZBSONVJXSUAOT-UHFFFAOYSA-N
XLogP0.58
TPSA537.89 Ų
H-Bond Donors11
H-Bond Acceptors30
Rotatable Bonds25
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001243.22
LogP ≤ 50.58
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-amino-3-(2-ethoxyethyl)-6-methylpyrimidin-4-one;2-(2-amino-4-methyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;2-amino-4-methyl-1H-pyrimidin-6-one;2-(2-amino-6-methylpyrimidin-4-yl)oxyethoxymethylphosphonic acid;bis(4-(2-ethoxyethoxy)-6-methylpyrimidin-2-amine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-ethoxyethyl)-6-methylpyrimidin-4-one;2-(2-amino-4-methyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;2-amino-4-methyl-1H-pyrimidin-6-one;2-(2-amino-6-methylpyrimidin-4-yl)oxyethoxymethylphosphonic acid;bis(4-(2-ethoxyethoxy)-6-methylpyrimidin-2-amine)?
The IUPAC name of 2-amino-3-(2-ethoxyethyl)-6-methylpyrimidin-4-one;2-(2-amino-4-methyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;2-amino-4-methyl-1H-pyrimidin-6-one;2-(2-amino-6-methylpyrimidin-4-yl)oxyethoxymethylphosphonic acid;bis(4-(2-ethoxyethoxy)-6-methylpyrimidin-2-amine) (CID 159498470) is 2-amino-3-(2-ethoxyethyl)-6-methylpyrimidin-4-one;2-(2-amino-4-methyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;2-amino-4-methyl-1H-pyrimidin-6-one;2-(2-amino-6-methylpyrimidin-4-yl)oxyethoxymethylphosphonic acid;bis(4-(2-ethoxyethoxy)-6-methylpyrimidin-2-amine).
What is the SMILES notation for 2-amino-3-(2-ethoxyethyl)-6-methylpyrimidin-4-one;2-(2-amino-4-methyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;2-amino-4-methyl-1H-pyrimidin-6-one;2-(2-amino-6-methylpyrimidin-4-yl)oxyethoxymethylphosphonic acid;bis(4-(2-ethoxyethoxy)-6-methylpyrimidin-2-amine)?
The canonical SMILES for 2-amino-3-(2-ethoxyethyl)-6-methylpyrimidin-4-one;2-(2-amino-4-methyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;2-amino-4-methyl-1H-pyrimidin-6-one;2-(2-amino-6-methylpyrimidin-4-yl)oxyethoxymethylphosphonic acid;bis(4-(2-ethoxyethoxy)-6-methylpyrimidin-2-amine) is CCOCCOc1cc(C)nc(N)n1.CCOCCOc1cc(C)nc(N)n1.CCOCCn1c(N)nc(C)cc1=O.Cc1cc(=O)[nH]c(N)n1.Cc1cc(=O)n(CCOCP(=O)(O)O)c(N)n1.Cc1cc(OCCOCP(=O)(O)O)nc(N)n1.
What is the InChIKey of 2-amino-3-(2-ethoxyethyl)-6-methylpyrimidin-4-one;2-(2-amino-4-methyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;2-amino-4-methyl-1H-pyrimidin-6-one;2-(2-amino-6-methylpyrimidin-4-yl)oxyethoxymethylphosphonic acid;bis(4-(2-ethoxyethoxy)-6-methylpyrimidin-2-amine)?
The InChIKey is LZBSONVJXSUAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H15N3O2.2C8H14N3O5P.C5H7N3O/c2*1-3-13-4-5-14-8-6-7(2)11-9(10)12-8;1-3-14-5-4-12-8(13)6-7(2)11-9(12)10;1-6-4-7(11-8(9)10-6)16-3-2-15-5-17(12,13)14;1-6-4-7(12)11(8(9)10-6)2-3-16-5-17(13,14)15;1-3-2-4(9)8-5(6)7-3/h2*6H,3-5H2,1-2H3,(H2,10,11,12);6H,3-5H2,1-2H3,(H2,10,11);4H,2-3,5H2,1H3,(H2,9,10,11)(H2,12,13,14);4H,2-3,5H2,1H3,(H2,9,10)(H2,13,14,15);2H,1H3,(H3,6,7,8,9).
What are the key properties of 2-amino-3-(2-ethoxyethyl)-6-methylpyrimidin-4-one;2-(2-amino-4-methyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;2-amino-4-methyl-1H-pyrimidin-6-one;2-(2-amino-6-methylpyrimidin-4-yl)oxyethoxymethylphosphonic acid;bis(4-(2-ethoxyethoxy)-6-methylpyrimidin-2-amine)?
2-amino-3-(2-ethoxyethyl)-6-methylpyrimidin-4-one;2-(2-amino-4-methyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;2-amino-4-methyl-1H-pyrimidin-6-one;2-(2-amino-6-methylpyrimidin-4-yl)oxyethoxymethylphosphonic acid;bis(4-(2-ethoxyethoxy)-6-methylpyrimidin-2-amine) has a molecular weight of 1243.22 g/mol, XLogP of 0.58, 25 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-ethoxyethyl)-6-methylpyrimidin-4-one;2-(2-amino-4-methyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;2-amino-4-methyl-1H-pyrimidin-6-one;2-(2-amino-6-methylpyrimidin-4-yl)oxyethoxymethylphosphonic acid;bis(4-(2-ethoxyethoxy)-6-methylpyrimidin-2-amine) is sourced from PubChem (CID 159498470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).