N-(2,2-dimethoxyethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide

C16H18FN3O5 — CID 121026627

IUPACN-(2,2-dimethoxyethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCOC(CNC(=O)c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)OC
InChIInChI=1S/C16H18FN3O5/c1-24-13(25-2)8-18-14(21)11-7-19-16(23)20(15(11)22)9-10-5-3-4-6-12(10)17/h3-7,13H,8-9H2,1-2H3,(H,18,21)(H,19,23)
InChIKeyCDUJXCDEMIZPHS-UHFFFAOYSA-N
MW351.33 g/mol
LogP0.07
Rot. Bonds7

About N-(2,2-dimethoxyethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide

N-(2,2-dimethoxyethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 121026627) has the molecular formula C16H18FN3O5 and a molecular weight of 351.33 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID121026627
Molecular FormulaC16H18FN3O5
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC NameN-(2,2-dimethoxyethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCOC(CNC(=O)c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)OC
InChIInChI=1S/C16H18FN3O5/c1-24-13(25-2)8-18-14(21)11-7-19-16(23)20(15(11)22)9-10-5-3-4-6-12(10)17/h3-7,13H,8-9H2,1-2H3,(H,18,21)(H,19,23)
InChIKeyCDUJXCDEMIZPHS-UHFFFAOYSA-N
XLogP0.07
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 121026627) is N-(2,2-dimethoxyethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide is COC(CNC(=O)c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is CDUJXCDEMIZPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O5/c1-24-13(25-2)8-18-14(21)11-7-19-16(23)20(15(11)22)9-10-5-3-4-6-12(10)17/h3-7,13H,8-9H2,1-2H3,(H,18,21)(H,19,23).
What are the key properties of N-(2,2-dimethoxyethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
N-(2,2-dimethoxyethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 351.33 g/mol, XLogP of 0.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121026627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).