bis(6-amino-1,3-dimethylpyrimidine-2,4-dione);6-amino-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one;6-amino-1-ethyl-3-methylpyrimidine-2,4-dione;6-amino-1-ethyl-3-methyl-2-sulfanylidenepyrimidin-4-one

C32H49N15O8S2 — CID 161404724

IUPACbis(6-amino-1,3-dimethylpyrimidine-2,4-dione);6-amino-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one;6-amino-1-ethyl-3-methylpyrimidine-2,4-dione;6-amino-1-ethyl-3-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(N)cc(=O)n(C)c1=O.CCn1c(N)cc(=O)n(C)c1=S.Cn1c(N)cc(=O)n(C)c1=O.Cn1c(N)cc(=O)n(C)c1=O.Cn1c(N)cc(=O)n(C)c1=S
InChIInChI=1S/C7H11N3O2.C7H11N3OS.2C6H9N3O2.C6H9N3OS/c2*1-3-10-5(8)4-6(11)9(2)7(10)12;3*1-8-4(7)3-5(10)9(2)6(8)11/h2*4H,3,8H2,1-2H3;3*3H,7H2,1-2H3
InChIKeyVUROOUGEBIYJAZ-UHFFFAOYSA-N
MW835.97 g/mol
LogP-2.96
Rot. Bonds2

About bis(6-amino-1,3-dimethylpyrimidine-2,4-dione);6-amino-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one;6-amino-1-ethyl-3-methylpyrimidine-2,4-dione;6-amino-1-ethyl-3-methyl-2-sulfanylidenepyrimidin-4-one

bis(6-amino-1,3-dimethylpyrimidine-2,4-dione);6-amino-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one;6-amino-1-ethyl-3-methylpyrimidine-2,4-dione;6-amino-1-ethyl-3-methyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 161404724) has the molecular formula C32H49N15O8S2 and a molecular weight of 835.97 g/mol. Its IUPAC name is bis(6-amino-1,3-dimethylpyrimidine-2,4-dione);6-amino-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one;6-amino-1-ethyl-3-methylpyrimidine-2,4-dione;6-amino-1-ethyl-3-methyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Namebis(6-amino-1,3-dimethylpyrimidine-2,4-dione);6-amino-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one;6-amino-1-ethyl-3-methylpyrimidine-2,4-dione;6-amino-1-ethyl-3-methyl-2-sulfanylidenepyrimidin-4-one
PubChem CID161404724
Molecular FormulaC32H49N15O8S2
Molecular Weight835.97 g/mol
Exact Mass835.33
IUPAC Namebis(6-amino-1,3-dimethylpyrimidine-2,4-dione);6-amino-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one;6-amino-1-ethyl-3-methylpyrimidine-2,4-dione;6-amino-1-ethyl-3-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(N)cc(=O)n(C)c1=O.CCn1c(N)cc(=O)n(C)c1=S.Cn1c(N)cc(=O)n(C)c1=O.Cn1c(N)cc(=O)n(C)c1=O.Cn1c(N)cc(=O)n(C)c1=S
InChIInChI=1S/C7H11N3O2.C7H11N3OS.2C6H9N3O2.C6H9N3OS/c2*1-3-10-5(8)4-6(11)9(2)7(10)12;3*1-8-4(7)3-5(10)9(2)6(8)11/h2*4H,3,8H2,1-2H3;3*3H,7H2,1-2H3
InChIKeyVUROOUGEBIYJAZ-UHFFFAOYSA-N
XLogP-2.96
TPSA315.96 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.97
LogP ≤ 5-2.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze bis(6-amino-1,3-dimethylpyrimidine-2,4-dione);6-amino-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one;6-amino-1-ethyl-3-methylpyrimidine-2,4-dione;6-amino-1-ethyl-3-methyl-2-sulfanylidenepyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(6-amino-1,3-dimethylpyrimidine-2,4-dione);6-amino-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one;6-amino-1-ethyl-3-methylpyrimidine-2,4-dione;6-amino-1-ethyl-3-methyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of bis(6-amino-1,3-dimethylpyrimidine-2,4-dione);6-amino-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one;6-amino-1-ethyl-3-methylpyrimidine-2,4-dione;6-amino-1-ethyl-3-methyl-2-sulfanylidenepyrimidin-4-one (CID 161404724) is bis(6-amino-1,3-dimethylpyrimidine-2,4-dione);6-amino-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one;6-amino-1-ethyl-3-methylpyrimidine-2,4-dione;6-amino-1-ethyl-3-methyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for bis(6-amino-1,3-dimethylpyrimidine-2,4-dione);6-amino-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one;6-amino-1-ethyl-3-methylpyrimidine-2,4-dione;6-amino-1-ethyl-3-methyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for bis(6-amino-1,3-dimethylpyrimidine-2,4-dione);6-amino-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one;6-amino-1-ethyl-3-methylpyrimidine-2,4-dione;6-amino-1-ethyl-3-methyl-2-sulfanylidenepyrimidin-4-one is CCn1c(N)cc(=O)n(C)c1=O.CCn1c(N)cc(=O)n(C)c1=S.Cn1c(N)cc(=O)n(C)c1=O.Cn1c(N)cc(=O)n(C)c1=O.Cn1c(N)cc(=O)n(C)c1=S.
What is the InChIKey of bis(6-amino-1,3-dimethylpyrimidine-2,4-dione);6-amino-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one;6-amino-1-ethyl-3-methylpyrimidine-2,4-dione;6-amino-1-ethyl-3-methyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is VUROOUGEBIYJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2.C7H11N3OS.2C6H9N3O2.C6H9N3OS/c2*1-3-10-5(8)4-6(11)9(2)7(10)12;3*1-8-4(7)3-5(10)9(2)6(8)11/h2*4H,3,8H2,1-2H3;3*3H,7H2,1-2H3.
What are the key properties of bis(6-amino-1,3-dimethylpyrimidine-2,4-dione);6-amino-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one;6-amino-1-ethyl-3-methylpyrimidine-2,4-dione;6-amino-1-ethyl-3-methyl-2-sulfanylidenepyrimidin-4-one?
bis(6-amino-1,3-dimethylpyrimidine-2,4-dione);6-amino-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one;6-amino-1-ethyl-3-methylpyrimidine-2,4-dione;6-amino-1-ethyl-3-methyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 835.97 g/mol, XLogP of -2.96, 2 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-amino-1,3-dimethylpyrimidine-2,4-dione);6-amino-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one;6-amino-1-ethyl-3-methylpyrimidine-2,4-dione;6-amino-1-ethyl-3-methyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 161404724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).