[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-chloromethylidene]-dimethylazanium

C9H14ClN4O2+ — CID 85442963

IUPAC[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-chloromethylidene]-dimethylazanium
SMILESCn1c(N)c(C(Cl)=[N+](C)C)c(=O)n(C)c1=O
InChIInChI=1S/C9H13ClN4O2/c1-12(2)6(10)5-7(11)13(3)9(16)14(4)8(5)15/h11H,1-4H3/p+1
InChIKeyBQYZXKFNPDSVPS-UHFFFAOYSA-O
MW245.69 g/mol
LogP-1.08
Rot. Bonds1

About [(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-chloromethylidene]-dimethylazanium

[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-chloromethylidene]-dimethylazanium (PubChem CID 85442963) has the molecular formula C9H14ClN4O2+ and a molecular weight of 245.69 g/mol. Its IUPAC name is [(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-chloromethylidene]-dimethylazanium.

Molecular Properties

Compound Name[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-chloromethylidene]-dimethylazanium
PubChem CID85442963
Molecular FormulaC9H14ClN4O2+
Molecular Weight245.69 g/mol
Exact Mass245.08
IUPAC Name[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-chloromethylidene]-dimethylazanium
SMILESCn1c(N)c(C(Cl)=[N+](C)C)c(=O)n(C)c1=O
InChIInChI=1S/C9H13ClN4O2/c1-12(2)6(10)5-7(11)13(3)9(16)14(4)8(5)15/h11H,1-4H3/p+1
InChIKeyBQYZXKFNPDSVPS-UHFFFAOYSA-O
XLogP-1.08
TPSA73.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.69
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-oxopropanenitrile
CID 2363689
trans-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 2400830
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-chlorobenzoate
CID 2360817
6-amino-5-(2,4-difluorobenzoyl)-1,3-dimethylpyrimidine-2,4-dione
CID 2374101
ethyl 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)amino]benzoate
CID 16654015
6-amino-5-[(2R)-2-[(4-chlorophenyl)methylsulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 27994620
6-amino-5-[2-(2,4-dichlorophenoxy)acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 2479912
6-amino-5-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 4814732
6-amino-1,3-dimethyl-5-[2-(1-propylimidazol-2-yl)sulfanylacetyl]pyrimidine-2,4-dione
CID 17469430
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2477583
6-amino-1,3-dimethyl-5-[2-(2,4,5-trichlorophenoxy)acetyl]pyrimidine-2,4-dione
CID 2571125
6-amino-5-[2-[(4-ethylphenyl)methyl-methylamino]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 27206199

Frequently Asked Questions

What is the IUPAC name of [(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-chloromethylidene]-dimethylazanium?
The IUPAC name of [(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-chloromethylidene]-dimethylazanium (CID 85442963) is [(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-chloromethylidene]-dimethylazanium.
What is the SMILES notation for [(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-chloromethylidene]-dimethylazanium?
The canonical SMILES for [(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-chloromethylidene]-dimethylazanium is Cn1c(N)c(C(Cl)=[N+](C)C)c(=O)n(C)c1=O.
What is the InChIKey of [(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-chloromethylidene]-dimethylazanium?
The InChIKey is BQYZXKFNPDSVPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H13ClN4O2/c1-12(2)6(10)5-7(11)13(3)9(16)14(4)8(5)15/h11H,1-4H3/p+1.
What are the key properties of [(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-chloromethylidene]-dimethylazanium?
[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-chloromethylidene]-dimethylazanium has a molecular weight of 245.69 g/mol, XLogP of -1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-chloromethylidene]-dimethylazanium is sourced from PubChem (CID 85442963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).