4-[(2-fluoro-4-iodophenyl)methyl]-N-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide

C16H17FIN3O4 — CID 58374894

IUPAC4-[(2-fluoro-4-iodophenyl)methyl]-N-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide
SMILESCn1c(Cc2ccc(I)cc2F)c(C(=O)NCCO)c(=O)n(C)c1=O
InChIInChI=1S/C16H17FIN3O4/c1-20-12(7-9-3-4-10(18)8-11(9)17)13(14(23)19-5-6-22)15(24)21(2)16(20)25/h3-4,8,22H,5-7H2,1-2H3,(H,19,23)
InChIKeyDTVWGVGSMHRDMN-UHFFFAOYSA-N
MW461.23 g/mol
LogP0.14
Rot. Bonds5

About 4-[(2-fluoro-4-iodophenyl)methyl]-N-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide

4-[(2-fluoro-4-iodophenyl)methyl]-N-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide (PubChem CID 58374894) has the molecular formula C16H17FIN3O4 and a molecular weight of 461.23 g/mol. Its IUPAC name is 4-[(2-fluoro-4-iodophenyl)methyl]-N-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(2-fluoro-4-iodophenyl)methyl]-N-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide
PubChem CID58374894
Molecular FormulaC16H17FIN3O4
Molecular Weight461.23 g/mol
Exact Mass461.02
IUPAC Name4-[(2-fluoro-4-iodophenyl)methyl]-N-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide
SMILESCn1c(Cc2ccc(I)cc2F)c(C(=O)NCCO)c(=O)n(C)c1=O
InChIInChI=1S/C16H17FIN3O4/c1-20-12(7-9-3-4-10(18)8-11(9)17)13(14(23)19-5-6-22)15(24)21(2)16(20)25/h3-4,8,22H,5-7H2,1-2H3,(H,19,23)
InChIKeyDTVWGVGSMHRDMN-UHFFFAOYSA-N
XLogP0.14
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.23
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-4-iodophenyl)methyl]-N-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide?
The IUPAC name of 4-[(2-fluoro-4-iodophenyl)methyl]-N-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide (CID 58374894) is 4-[(2-fluoro-4-iodophenyl)methyl]-N-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(2-fluoro-4-iodophenyl)methyl]-N-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide?
The canonical SMILES for 4-[(2-fluoro-4-iodophenyl)methyl]-N-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide is Cn1c(Cc2ccc(I)cc2F)c(C(=O)NCCO)c(=O)n(C)c1=O.
What is the InChIKey of 4-[(2-fluoro-4-iodophenyl)methyl]-N-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide?
The InChIKey is DTVWGVGSMHRDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FIN3O4/c1-20-12(7-9-3-4-10(18)8-11(9)17)13(14(23)19-5-6-22)15(24)21(2)16(20)25/h3-4,8,22H,5-7H2,1-2H3,(H,19,23).
What are the key properties of 4-[(2-fluoro-4-iodophenyl)methyl]-N-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide?
4-[(2-fluoro-4-iodophenyl)methyl]-N-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide has a molecular weight of 461.23 g/mol, XLogP of 0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-4-iodophenyl)methyl]-N-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 58374894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).