2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1H-pyrimidin-6-one

C12H9ClF3N3O — CID 135764106

IUPAC2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(Nc2ccc(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C12H9ClF3N3O/c1-6-4-10(20)19-11(17-6)18-7-2-3-9(13)8(5-7)12(14,15)16/h2-5H,1H3,(H2,17,18,19,20)
InChIKeyVTEBRQMAJRDDRM-UHFFFAOYSA-N
MW303.67 g/mol
LogP3.49
Rot. Bonds2

About 2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1H-pyrimidin-6-one

2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135764106) has the molecular formula C12H9ClF3N3O and a molecular weight of 303.67 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1H-pyrimidin-6-one
PubChem CID135764106
Molecular FormulaC12H9ClF3N3O
Molecular Weight303.67 g/mol
Exact Mass303.04
IUPAC Name2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(Nc2ccc(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C12H9ClF3N3O/c1-6-4-10(20)19-11(17-6)18-7-2-3-9(13)8(5-7)12(14,15)16/h2-5H,1H3,(H2,17,18,19,20)
InChIKeyVTEBRQMAJRDDRM-UHFFFAOYSA-N
XLogP3.49
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.67
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methylpyridine-2,3-diamine
CID 82059636
2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112924846
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 112910130
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112926975
4-methyl-2-[(2E)-2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 135520022
4-methyl-2-[2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 135483293
2-(4-ethoxyanilino)-4-methyl-1H-pyrimidin-6-one
CID 135645208
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-N,2-N-diethyl-6-methylpyrimidine-2,4-diamine
CID 112924300
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 7416167
2-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-N-propylpyrimidine-2,4-diamine
CID 112906981
4-ethyl-2-[4-(trifluoromethyl)anilino]-1H-pyrimidin-6-one
CID 136779267
N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4,6-trimethylpyrimidine-5-carboxamide
CID 110863765

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1H-pyrimidin-6-one (CID 135764106) is 2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(Nc2ccc(Cl)c(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is VTEBRQMAJRDDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O/c1-6-4-10(20)19-11(17-6)18-7-2-3-9(13)8(5-7)12(14,15)16/h2-5H,1H3,(H2,17,18,19,20).
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1H-pyrimidin-6-one?
2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 303.67 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135764106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).