N'-[3-(2-fluoro-4-iodophenyl)-1-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-yl]-N,N-dimethylmethanimidamide

C21H20FIN4O3 — CID 70851957

IUPACN'-[3-(2-fluoro-4-iodophenyl)-1-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)C=Nc1cc(=O)n(Cc2ccc(CO)cc2)c(=O)n1-c1ccc(I)cc1F
InChIInChI=1S/C21H20FIN4O3/c1-25(2)13-24-19-10-20(29)26(11-14-3-5-15(12-28)6-4-14)21(30)27(19)18-8-7-16(23)9-17(18)22/h3-10,13,28H,11-12H2,1-2H3
InChIKeyYAUDIRIECNYNKX-UHFFFAOYSA-N
MW522.32 g/mol
LogP2.50
Rot. Bonds6

About N'-[3-(2-fluoro-4-iodophenyl)-1-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-yl]-N,N-dimethylmethanimidamide

N'-[3-(2-fluoro-4-iodophenyl)-1-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-yl]-N,N-dimethylmethanimidamide (PubChem CID 70851957) has the molecular formula C21H20FIN4O3 and a molecular weight of 522.32 g/mol. Its IUPAC name is N'-[3-(2-fluoro-4-iodophenyl)-1-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[3-(2-fluoro-4-iodophenyl)-1-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-yl]-N,N-dimethylmethanimidamide
PubChem CID70851957
Molecular FormulaC21H20FIN4O3
Molecular Weight522.32 g/mol
Exact Mass522.06
IUPAC NameN'-[3-(2-fluoro-4-iodophenyl)-1-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)C=Nc1cc(=O)n(Cc2ccc(CO)cc2)c(=O)n1-c1ccc(I)cc1F
InChIInChI=1S/C21H20FIN4O3/c1-25(2)13-24-19-10-20(29)26(11-14-3-5-15(12-28)6-4-14)21(30)27(19)18-8-7-16(23)9-17(18)22/h3-10,13,28H,11-12H2,1-2H3
InChIKeyYAUDIRIECNYNKX-UHFFFAOYSA-N
XLogP2.50
TPSA79.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(2-fluoro-4-iodophenyl)-1-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[3-(2-fluoro-4-iodophenyl)-1-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-yl]-N,N-dimethylmethanimidamide (CID 70851957) is N'-[3-(2-fluoro-4-iodophenyl)-1-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[3-(2-fluoro-4-iodophenyl)-1-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[3-(2-fluoro-4-iodophenyl)-1-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-yl]-N,N-dimethylmethanimidamide is CN(C)C=Nc1cc(=O)n(Cc2ccc(CO)cc2)c(=O)n1-c1ccc(I)cc1F.
What is the InChIKey of N'-[3-(2-fluoro-4-iodophenyl)-1-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The InChIKey is YAUDIRIECNYNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FIN4O3/c1-25(2)13-24-19-10-20(29)26(11-14-3-5-15(12-28)6-4-14)21(30)27(19)18-8-7-16(23)9-17(18)22/h3-10,13,28H,11-12H2,1-2H3.
What are the key properties of N'-[3-(2-fluoro-4-iodophenyl)-1-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-yl]-N,N-dimethylmethanimidamide?
N'-[3-(2-fluoro-4-iodophenyl)-1-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-yl]-N,N-dimethylmethanimidamide has a molecular weight of 522.32 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(2-fluoro-4-iodophenyl)-1-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 70851957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).