2-[2-chloro-5-(trifluoromethyl)anilino]-4-(methoxymethyl)-1H-pyrimidin-6-one

C13H11ClF3N3O2 — CID 136741543

IUPAC2-[2-chloro-5-(trifluoromethyl)anilino]-4-(methoxymethyl)-1H-pyrimidin-6-one
SMILESCOCc1cc(=O)[nH]c(Nc2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C13H11ClF3N3O2/c1-22-6-8-5-11(21)20-12(18-8)19-10-4-7(13(15,16)17)2-3-9(10)14/h2-5H,6H2,1H3,(H2,18,19,20,21)
InChIKeyLTGSSSWQODXKQP-UHFFFAOYSA-N
MW333.70 g/mol
LogP3.33
Rot. Bonds4

About 2-[2-chloro-5-(trifluoromethyl)anilino]-4-(methoxymethyl)-1H-pyrimidin-6-one

2-[2-chloro-5-(trifluoromethyl)anilino]-4-(methoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136741543) has the molecular formula C13H11ClF3N3O2 and a molecular weight of 333.70 g/mol. Its IUPAC name is 2-[2-chloro-5-(trifluoromethyl)anilino]-4-(methoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-chloro-5-(trifluoromethyl)anilino]-4-(methoxymethyl)-1H-pyrimidin-6-one
PubChem CID136741543
Molecular FormulaC13H11ClF3N3O2
Molecular Weight333.70 g/mol
Exact Mass333.05
IUPAC Name2-[2-chloro-5-(trifluoromethyl)anilino]-4-(methoxymethyl)-1H-pyrimidin-6-one
SMILESCOCc1cc(=O)[nH]c(Nc2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C13H11ClF3N3O2/c1-22-6-8-5-11(21)20-12(18-8)19-10-4-7(13(15,16)17)2-3-9(10)14/h2-5H,6H2,1H3,(H2,18,19,20,21)
InChIKeyLTGSSSWQODXKQP-UHFFFAOYSA-N
XLogP3.33
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.70
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-4-fluoroanilino)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136741545
4-(methoxymethyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one
CID 136741563
2-(2,3-dimethylanilino)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136778710
2-(2,6-difluoroanilino)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136741544
3-[2-chloro-5-(trifluoromethyl)anilino]-6-methyl-4H-1,2,4-triazin-5-one
CID 135561118
4-ethyl-2-[4-(trifluoromethyl)anilino]-1H-pyrimidin-6-one
CID 136779267
4-(methoxymethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-6-one
CID 136741567
2-(2-hydroxyethylamino)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 135631209
1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine
CID 135541631
2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 136684319
4-(methoxymethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 135911478
2-methylpropyl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]benzoate
CID 136779179

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(trifluoromethyl)anilino]-4-(methoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-chloro-5-(trifluoromethyl)anilino]-4-(methoxymethyl)-1H-pyrimidin-6-one (CID 136741543) is 2-[2-chloro-5-(trifluoromethyl)anilino]-4-(methoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-chloro-5-(trifluoromethyl)anilino]-4-(methoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-chloro-5-(trifluoromethyl)anilino]-4-(methoxymethyl)-1H-pyrimidin-6-one is COCc1cc(=O)[nH]c(Nc2cc(C(F)(F)F)ccc2Cl)n1.
What is the InChIKey of 2-[2-chloro-5-(trifluoromethyl)anilino]-4-(methoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is LTGSSSWQODXKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O2/c1-22-6-8-5-11(21)20-12(18-8)19-10-4-7(13(15,16)17)2-3-9(10)14/h2-5H,6H2,1H3,(H2,18,19,20,21).
What are the key properties of 2-[2-chloro-5-(trifluoromethyl)anilino]-4-(methoxymethyl)-1H-pyrimidin-6-one?
2-[2-chloro-5-(trifluoromethyl)anilino]-4-(methoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 333.70 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(trifluoromethyl)anilino]-4-(methoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136741543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).