N'-[2-[(4-chlorophenyl)methylideneamino]oxy-5-fluoropyrimidin-4-yl]-N,N-dimethylmethanimidamide

C14H13ClFN5O — CID 76759401

IUPACN'-[2-[(4-chlorophenyl)methylideneamino]oxy-5-fluoropyrimidin-4-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1nc(ON=Cc2ccc(Cl)cc2)ncc1F
InChIInChI=1S/C14H13ClFN5O/c1-21(2)9-18-13-12(16)8-17-14(20-13)22-19-7-10-3-5-11(15)6-4-10/h3-9H,1-2H3/b18-9+,19-7?
InChIKeyDMWLIJLVNPKRAX-YBBVGDIDSA-N
MW321.74 g/mol
LogP2.90
Rot. Bonds5

About N'-[2-[(4-chlorophenyl)methylideneamino]oxy-5-fluoropyrimidin-4-yl]-N,N-dimethylmethanimidamide

N'-[2-[(4-chlorophenyl)methylideneamino]oxy-5-fluoropyrimidin-4-yl]-N,N-dimethylmethanimidamide (PubChem CID 76759401) has the molecular formula C14H13ClFN5O and a molecular weight of 321.74 g/mol. Its IUPAC name is N'-[2-[(4-chlorophenyl)methylideneamino]oxy-5-fluoropyrimidin-4-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[2-[(4-chlorophenyl)methylideneamino]oxy-5-fluoropyrimidin-4-yl]-N,N-dimethylmethanimidamide
PubChem CID76759401
Molecular FormulaC14H13ClFN5O
Molecular Weight321.74 g/mol
Exact Mass321.08
IUPAC NameN'-[2-[(4-chlorophenyl)methylideneamino]oxy-5-fluoropyrimidin-4-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1nc(ON=Cc2ccc(Cl)cc2)ncc1F
InChIInChI=1S/C14H13ClFN5O/c1-21(2)9-18-13-12(16)8-17-14(20-13)22-19-7-10-3-5-11(15)6-4-10/h3-9H,1-2H3/b18-9+,19-7?
InChIKeyDMWLIJLVNPKRAX-YBBVGDIDSA-N
XLogP2.90
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[(4-chlorophenyl)methylideneamino]oxy-5-fluoropyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[2-[(4-chlorophenyl)methylideneamino]oxy-5-fluoropyrimidin-4-yl]-N,N-dimethylmethanimidamide (CID 76759401) is N'-[2-[(4-chlorophenyl)methylideneamino]oxy-5-fluoropyrimidin-4-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[2-[(4-chlorophenyl)methylideneamino]oxy-5-fluoropyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[2-[(4-chlorophenyl)methylideneamino]oxy-5-fluoropyrimidin-4-yl]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1nc(ON=Cc2ccc(Cl)cc2)ncc1F.
What is the InChIKey of N'-[2-[(4-chlorophenyl)methylideneamino]oxy-5-fluoropyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The InChIKey is DMWLIJLVNPKRAX-YBBVGDIDSA-N. The full InChI is InChI=1S/C14H13ClFN5O/c1-21(2)9-18-13-12(16)8-17-14(20-13)22-19-7-10-3-5-11(15)6-4-10/h3-9H,1-2H3/b18-9+,19-7?.
What are the key properties of N'-[2-[(4-chlorophenyl)methylideneamino]oxy-5-fluoropyrimidin-4-yl]-N,N-dimethylmethanimidamide?
N'-[2-[(4-chlorophenyl)methylideneamino]oxy-5-fluoropyrimidin-4-yl]-N,N-dimethylmethanimidamide has a molecular weight of 321.74 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(4-chlorophenyl)methylideneamino]oxy-5-fluoropyrimidin-4-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 76759401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).