6-amino-5-fluoro-1H-pyrimidin-2-one;N'-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-N,N-dimethylmethanimidamide

C11H13F2N7O2 — CID 158459460

IUPAC6-amino-5-fluoro-1H-pyrimidin-2-one;N'-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-N,N-dimethylmethanimidamide
SMILESCN(C)C=Nc1[nH]c(=O)ncc1F.Nc1[nH]c(=O)ncc1F
InChIInChI=1S/C7H9FN4O.C4H4FN3O/c1-12(2)4-10-6-5(8)3-9-7(13)11-6;5-2-1-7-4(9)8-3(2)6/h3-4H,1-2H3,(H,9,11,13);1H,(H3,6,7,8,9)
InChIKeyHEZGZWDEJMFFOL-UHFFFAOYSA-N
MW313.27 g/mol
LogP-0.38
Rot. Bonds2

About 6-amino-5-fluoro-1H-pyrimidin-2-one;N'-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-N,N-dimethylmethanimidamide

6-amino-5-fluoro-1H-pyrimidin-2-one;N'-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-N,N-dimethylmethanimidamide (PubChem CID 158459460) has the molecular formula C11H13F2N7O2 and a molecular weight of 313.27 g/mol. Its IUPAC name is 6-amino-5-fluoro-1H-pyrimidin-2-one;N'-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-N,N-dimethylmethanimidamide.

Molecular Properties

Compound Name6-amino-5-fluoro-1H-pyrimidin-2-one;N'-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-N,N-dimethylmethanimidamide
PubChem CID158459460
Molecular FormulaC11H13F2N7O2
Molecular Weight313.27 g/mol
Exact Mass313.11
IUPAC Name6-amino-5-fluoro-1H-pyrimidin-2-one;N'-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-N,N-dimethylmethanimidamide
SMILESCN(C)C=Nc1[nH]c(=O)ncc1F.Nc1[nH]c(=O)ncc1F
InChIInChI=1S/C7H9FN4O.C4H4FN3O/c1-12(2)4-10-6-5(8)3-9-7(13)11-6;5-2-1-7-4(9)8-3(2)6/h3-4H,1-2H3,(H,9,11,13);1H,(H3,6,7,8,9)
InChIKeyHEZGZWDEJMFFOL-UHFFFAOYSA-N
XLogP-0.38
TPSA133.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-fluoro-1H-pyrimidin-2-one;N'-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-N,N-dimethylmethanimidamide?
The IUPAC name of 6-amino-5-fluoro-1H-pyrimidin-2-one;N'-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-N,N-dimethylmethanimidamide (CID 158459460) is 6-amino-5-fluoro-1H-pyrimidin-2-one;N'-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-N,N-dimethylmethanimidamide.
What is the SMILES notation for 6-amino-5-fluoro-1H-pyrimidin-2-one;N'-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-N,N-dimethylmethanimidamide?
The canonical SMILES for 6-amino-5-fluoro-1H-pyrimidin-2-one;N'-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-N,N-dimethylmethanimidamide is CN(C)C=Nc1[nH]c(=O)ncc1F.Nc1[nH]c(=O)ncc1F.
What is the InChIKey of 6-amino-5-fluoro-1H-pyrimidin-2-one;N'-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-N,N-dimethylmethanimidamide?
The InChIKey is HEZGZWDEJMFFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FN4O.C4H4FN3O/c1-12(2)4-10-6-5(8)3-9-7(13)11-6;5-2-1-7-4(9)8-3(2)6/h3-4H,1-2H3,(H,9,11,13);1H,(H3,6,7,8,9).
What are the key properties of 6-amino-5-fluoro-1H-pyrimidin-2-one;N'-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-N,N-dimethylmethanimidamide?
6-amino-5-fluoro-1H-pyrimidin-2-one;N'-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-N,N-dimethylmethanimidamide has a molecular weight of 313.27 g/mol, XLogP of -0.38, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-fluoro-1H-pyrimidin-2-one;N'-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-N,N-dimethylmethanimidamide is sourced from PubChem (CID 158459460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).