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

C18H22FN3O5 — CID 121026628

IUPACN-(2,2-diethoxyethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCCOC(CNC(=O)c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)OCC
InChIInChI=1S/C18H22FN3O5/c1-3-26-15(27-4-2)10-20-16(23)13-9-21-18(25)22(17(13)24)11-12-7-5-6-8-14(12)19/h5-9,15H,3-4,10-11H2,1-2H3,(H,20,23)(H,21,25)
InChIKeyKNLDHEOQLAKCQX-UHFFFAOYSA-N
MW379.39 g/mol
LogP0.85
Rot. Bonds9

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

N-(2,2-diethoxyethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 121026628) has the molecular formula C18H22FN3O5 and a molecular weight of 379.39 g/mol. Its IUPAC name is N-(2,2-diethoxyethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2,2-diethoxyethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID121026628
Molecular FormulaC18H22FN3O5
Molecular Weight379.39 g/mol
Exact Mass379.15
IUPAC NameN-(2,2-diethoxyethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCCOC(CNC(=O)c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)OCC
InChIInChI=1S/C18H22FN3O5/c1-3-26-15(27-4-2)10-20-16(23)13-9-21-18(25)22(17(13)24)11-12-7-5-6-8-14(12)19/h5-9,15H,3-4,10-11H2,1-2H3,(H,20,23)(H,21,25)
InChIKeyKNLDHEOQLAKCQX-UHFFFAOYSA-N
XLogP0.85
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 50.85
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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Related Compounds

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CID 60071324
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Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethoxyethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(2,2-diethoxyethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 121026628) is N-(2,2-diethoxyethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2,2-diethoxyethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(2,2-diethoxyethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide is CCOC(CNC(=O)c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)OCC.
What is the InChIKey of N-(2,2-diethoxyethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is KNLDHEOQLAKCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O5/c1-3-26-15(27-4-2)10-20-16(23)13-9-21-18(25)22(17(13)24)11-12-7-5-6-8-14(12)19/h5-9,15H,3-4,10-11H2,1-2H3,(H,20,23)(H,21,25).
What are the key properties of N-(2,2-diethoxyethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
N-(2,2-diethoxyethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 379.39 g/mol, XLogP of 0.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethoxyethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121026628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).