N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide

C20H15ClF3N3O4 — CID 3408326

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCCOc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2=O)cc1
InChIInChI=1S/C20H15ClF3N3O4/c1-2-31-13-6-4-12(5-7-13)27-18(29)14(10-25-19(27)30)17(28)26-16-9-11(20(22,23)24)3-8-15(16)21/h3-10H,2H2,1H3,(H,25,30)(H,26,28)
InChIKeyNTKXAVRIBVBIKU-UHFFFAOYSA-N
MW453.80 g/mol
LogP3.85
Rot. Bonds5

About N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 3408326) has the molecular formula C20H15ClF3N3O4 and a molecular weight of 453.80 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID3408326
Molecular FormulaC20H15ClF3N3O4
Molecular Weight453.80 g/mol
Exact Mass453.07
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCCOc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2=O)cc1
InChIInChI=1S/C20H15ClF3N3O4/c1-2-31-13-6-4-12(5-7-13)27-18(29)14(10-25-19(27)30)17(28)26-16-9-11(20(22,23)24)3-8-15(16)21/h3-10H,2H2,1H3,(H,25,30)(H,26,28)
InChIKeyNTKXAVRIBVBIKU-UHFFFAOYSA-N
XLogP3.85
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.80
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 3408326) is N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is CCOc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2=O)cc1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is NTKXAVRIBVBIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O4/c1-2-31-13-6-4-12(5-7-13)27-18(29)14(10-25-19(27)30)17(28)26-16-9-11(20(22,23)24)3-8-15(16)21/h3-10H,2H2,1H3,(H,25,30)(H,26,28).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 453.80 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 3408326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).