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

C19H13ClF3N3O3 — CID 121027084

IUPAC3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1c[nH]c(=O)n(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C19H13ClF3N3O3/c20-15-4-2-1-3-11(15)10-26-17(28)14(9-24-18(26)29)16(27)25-13-7-5-12(6-8-13)19(21,22)23/h1-9H,10H2,(H,24,29)(H,25,27)
InChIKeyIKXPUCAMCXFAIM-UHFFFAOYSA-N
MW423.78 g/mol
LogP3.51
Rot. Bonds4

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

3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide (PubChem CID 121027084) has the molecular formula C19H13ClF3N3O3 and a molecular weight of 423.78 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide
PubChem CID121027084
Molecular FormulaC19H13ClF3N3O3
Molecular Weight423.78 g/mol
Exact Mass423.06
IUPAC Name3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1c[nH]c(=O)n(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C19H13ClF3N3O3/c20-15-4-2-1-3-11(15)10-26-17(28)14(9-24-18(26)29)16(27)25-13-7-5-12(6-8-13)19(21,22)23/h1-9H,10H2,(H,24,29)(H,25,27)
InChIKeyIKXPUCAMCXFAIM-UHFFFAOYSA-N
XLogP3.51
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.78
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-phenyl-1H-pyrimidine-5-carboxamide
CID 121027030
3-[(2-chlorophenyl)methyl]-N-(4-methylsulfanylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027254
3-[(2-chlorophenyl)methyl]-N-(3-fluoro-4-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027099
2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide
CID 121026082
3-[(2-chlorophenyl)methyl]-N-(9H-fluoren-2-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027177
N-(3,5-dichlorophenyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121026748
3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(4-phenoxyphenyl)-1H-pyrimidine-5-carboxamide
CID 121026774
3-[(2-chlorophenyl)methyl]-N-(4-methylpyrimidin-2-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027207
3-[(2-chlorophenyl)methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027203
3-(4-chlorophenyl)-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide
CID 7137355
2-chloro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2064029
3-[(2-chlorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121026988

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide (CID 121027084) is 3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)c1c[nH]c(=O)n(Cc2ccccc2Cl)c1=O.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide?
The InChIKey is IKXPUCAMCXFAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O3/c20-15-4-2-1-3-11(15)10-26-17(28)14(9-24-18(26)29)16(27)25-13-7-5-12(6-8-13)19(21,22)23/h1-9H,10H2,(H,24,29)(H,25,27).
What are the key properties of 3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide?
3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide has a molecular weight of 423.78 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121027084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).