N-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide

C18H11ClFN3O5 — CID 7080870

IUPACN-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1c[nH]c(=O)n(-c2ccc(F)c(Cl)c2)c1=O
InChIInChI=1S/C18H11ClFN3O5/c19-12-6-10(2-3-13(12)20)23-17(25)11(7-21-18(23)26)16(24)22-9-1-4-14-15(5-9)28-8-27-14/h1-7H,8H2,(H,21,26)(H,22,24)
InChIKeyTWBFKOPZTSQIPG-UHFFFAOYSA-N
MW403.75 g/mol
LogP2.30
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide

N-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 7080870) has the molecular formula C18H11ClFN3O5 and a molecular weight of 403.75 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID7080870
Molecular FormulaC18H11ClFN3O5
Molecular Weight403.75 g/mol
Exact Mass403.04
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1c[nH]c(=O)n(-c2ccc(F)c(Cl)c2)c1=O
InChIInChI=1S/C18H11ClFN3O5/c19-12-6-10(2-3-13(12)20)23-17(25)11(7-21-18(23)26)16(24)22-9-1-4-14-15(5-9)28-8-27-14/h1-7H,8H2,(H,21,26)(H,22,24)
InChIKeyTWBFKOPZTSQIPG-UHFFFAOYSA-N
XLogP2.30
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.75
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 7080870) is N-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1c[nH]c(=O)n(-c2ccc(F)c(Cl)c2)c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is TWBFKOPZTSQIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN3O5/c19-12-6-10(2-3-13(12)20)23-17(25)11(7-21-18(23)26)16(24)22-9-1-4-14-15(5-9)28-8-27-14/h1-7H,8H2,(H,21,26)(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
N-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 403.75 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 7080870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).