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

C19H15ClFN3O4 — CID 7137457

IUPAC3-(3-chloro-4-fluorophenyl)-N-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCCOc1ccc(NC(=O)c2c[nH]c(=O)n(-c3ccc(F)c(Cl)c3)c2=O)cc1
InChIInChI=1S/C19H15ClFN3O4/c1-2-28-13-6-3-11(4-7-13)23-17(25)14-10-22-19(27)24(18(14)26)12-5-8-16(21)15(20)9-12/h3-10H,2H2,1H3,(H,22,27)(H,23,25)
InChIKeyNXGUQRJDOHLHFL-UHFFFAOYSA-N
MW403.80 g/mol
LogP2.97
Rot. Bonds5

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

3-(3-chloro-4-fluorophenyl)-N-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 7137457) has the molecular formula C19H15ClFN3O4 and a molecular weight of 403.80 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-N-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-N-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID7137457
Molecular FormulaC19H15ClFN3O4
Molecular Weight403.80 g/mol
Exact Mass403.07
IUPAC Name3-(3-chloro-4-fluorophenyl)-N-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCCOc1ccc(NC(=O)c2c[nH]c(=O)n(-c3ccc(F)c(Cl)c3)c2=O)cc1
InChIInChI=1S/C19H15ClFN3O4/c1-2-28-13-6-3-11(4-7-13)23-17(25)14-10-22-19(27)24(18(14)26)12-5-8-16(21)15(20)9-12/h3-10H,2H2,1H3,(H,22,27)(H,23,25)
InChIKeyNXGUQRJDOHLHFL-UHFFFAOYSA-N
XLogP2.97
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.80
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-N-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-N-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 7137457) is 3-(3-chloro-4-fluorophenyl)-N-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-N-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-N-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is CCOc1ccc(NC(=O)c2c[nH]c(=O)n(-c3ccc(F)c(Cl)c3)c2=O)cc1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-N-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is NXGUQRJDOHLHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O4/c1-2-28-13-6-3-11(4-7-13)23-17(25)14-10-22-19(27)24(18(14)26)12-5-8-16(21)15(20)9-12/h3-10H,2H2,1H3,(H,22,27)(H,23,25).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-N-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
3-(3-chloro-4-fluorophenyl)-N-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 403.80 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-N-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 7137457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).