6-[[3-(trifluoromethyl)anilino]methyl]-1H-pyrimidine-2,4-dione

C12H10F3N3O2 — CID 134101628

IUPAC6-[[3-(trifluoromethyl)anilino]methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(CNc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1
InChIInChI=1S/C12H10F3N3O2/c13-12(14,15)7-2-1-3-8(4-7)16-6-9-5-10(19)18-11(20)17-9/h1-5,16H,6H2,(H2,17,18,19,20)
InChIKeyZZJKSQNWZXKLDQ-UHFFFAOYSA-N
MW285.23 g/mol
LogP1.69
Rot. Bonds3

About 6-[[3-(trifluoromethyl)anilino]methyl]-1H-pyrimidine-2,4-dione

6-[[3-(trifluoromethyl)anilino]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 134101628) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is 6-[[3-(trifluoromethyl)anilino]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[3-(trifluoromethyl)anilino]methyl]-1H-pyrimidine-2,4-dione
PubChem CID134101628
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Name6-[[3-(trifluoromethyl)anilino]methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(CNc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1
InChIInChI=1S/C12H10F3N3O2/c13-12(14,15)7-2-1-3-8(4-7)16-6-9-5-10(19)18-11(20)17-9/h1-5,16H,6H2,(H2,17,18,19,20)
InChIKeyZZJKSQNWZXKLDQ-UHFFFAOYSA-N
XLogP1.69
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 2642304
3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid
CID 82095988
N-(1H-indol-6-ylmethyl)-3-(trifluoromethyl)aniline
CID 102909173
N-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 62698775
3-[[3-(trifluoromethyl)anilino]methyl]benzamide
CID 28571852
N-(4-fluorophenyl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 54806053
N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 10658372
N-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 29270698
6-[[3-bromo-4-(3-fluorophenoxy)anilino]methyl]-1H-pyrimidine-2,4-dione
CID 155951030
(2-oxo-1,3-dihydrobenzimidazol-5-yl)-[3-(trifluoromethyl)anilino]methanediolate
CID 162128884
N-[(3-chloro-4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 81143843
N-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)aniline
CID 67798648

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(trifluoromethyl)anilino]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[3-(trifluoromethyl)anilino]methyl]-1H-pyrimidine-2,4-dione (CID 134101628) is 6-[[3-(trifluoromethyl)anilino]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[3-(trifluoromethyl)anilino]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[3-(trifluoromethyl)anilino]methyl]-1H-pyrimidine-2,4-dione is O=c1cc(CNc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1.
What is the InChIKey of 6-[[3-(trifluoromethyl)anilino]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is ZZJKSQNWZXKLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c13-12(14,15)7-2-1-3-8(4-7)16-6-9-5-10(19)18-11(20)17-9/h1-5,16H,6H2,(H2,17,18,19,20).
What are the key properties of 6-[[3-(trifluoromethyl)anilino]methyl]-1H-pyrimidine-2,4-dione?
6-[[3-(trifluoromethyl)anilino]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 285.23 g/mol, XLogP of 1.69, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(trifluoromethyl)anilino]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 134101628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).