[4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] benzoate;N'-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-N,N-dimethylmethanimidamide

C21H22F2N8O3 — CID 160707284

IUPAC[4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] benzoate;N'-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1nc(OC(=O)c2ccccc2)ncc1F.CN(C)C=Nc1[nH]c(=O)ncc1F
InChIInChI=1S/C14H13FN4O2.C7H9FN4O/c1-19(2)9-17-12-11(15)8-16-14(18-12)21-13(20)10-6-4-3-5-7-10;1-12(2)4-10-6-5(8)3-9-7(13)11-6/h3-9H,1-2H3;3-4H,1-2H3,(H,9,11,13)/b17-9+;
InChIKeyRRJVROVYTFQDBW-WWIHJBQESA-N
MW472.46 g/mol
LogP2.19
Rot. Bonds6

About [4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] benzoate;N'-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-N,N-dimethylmethanimidamide

[4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] benzoate;N'-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-N,N-dimethylmethanimidamide (PubChem CID 160707284) has the molecular formula C21H22F2N8O3 and a molecular weight of 472.46 g/mol. Its IUPAC name is [4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] benzoate;N'-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-N,N-dimethylmethanimidamide.

Molecular Properties

Compound Name[4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] benzoate;N'-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-N,N-dimethylmethanimidamide
PubChem CID160707284
Molecular FormulaC21H22F2N8O3
Molecular Weight472.46 g/mol
Exact Mass472.18
IUPAC Name[4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] benzoate;N'-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1nc(OC(=O)c2ccccc2)ncc1F.CN(C)C=Nc1[nH]c(=O)ncc1F
InChIInChI=1S/C14H13FN4O2.C7H9FN4O/c1-19(2)9-17-12-11(15)8-16-14(18-12)21-13(20)10-6-4-3-5-7-10;1-12(2)4-10-6-5(8)3-9-7(13)11-6/h3-9H,1-2H3;3-4H,1-2H3,(H,9,11,13)/b17-9+;
InChIKeyRRJVROVYTFQDBW-WWIHJBQESA-N
XLogP2.19
TPSA129.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] benzoate;N'-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-N,N-dimethylmethanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] benzoate;N'-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-N,N-dimethylmethanimidamide?
The IUPAC name of [4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] benzoate;N'-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-N,N-dimethylmethanimidamide (CID 160707284) is [4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] benzoate;N'-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-N,N-dimethylmethanimidamide.
What is the SMILES notation for [4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] benzoate;N'-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-N,N-dimethylmethanimidamide?
The canonical SMILES for [4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] benzoate;N'-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-N,N-dimethylmethanimidamide is CN(C)/C=N/c1nc(OC(=O)c2ccccc2)ncc1F.CN(C)C=Nc1[nH]c(=O)ncc1F.
What is the InChIKey of [4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] benzoate;N'-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-N,N-dimethylmethanimidamide?
The InChIKey is RRJVROVYTFQDBW-WWIHJBQESA-N. The full InChI is InChI=1S/C14H13FN4O2.C7H9FN4O/c1-19(2)9-17-12-11(15)8-16-14(18-12)21-13(20)10-6-4-3-5-7-10;1-12(2)4-10-6-5(8)3-9-7(13)11-6/h3-9H,1-2H3;3-4H,1-2H3,(H,9,11,13)/b17-9+;.
What are the key properties of [4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] benzoate;N'-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-N,N-dimethylmethanimidamide?
[4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] benzoate;N'-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-N,N-dimethylmethanimidamide has a molecular weight of 472.46 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] benzoate;N'-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-N,N-dimethylmethanimidamide is sourced from PubChem (CID 160707284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).