2-[2-chloro-5-(trifluoromethyl)anilino]-3-(2-methylpropyl)-6-(trifluoromethyl)pyrimidin-4-one

C16H14ClF6N3O — CID 18549221

IUPAC2-[2-chloro-5-(trifluoromethyl)anilino]-3-(2-methylpropyl)-6-(trifluoromethyl)pyrimidin-4-one
SMILESCC(C)Cn1c(Nc2cc(C(F)(F)F)ccc2Cl)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C16H14ClF6N3O/c1-8(2)7-26-13(27)6-12(16(21,22)23)25-14(26)24-11-5-9(15(18,19)20)3-4-10(11)17/h3-6,8H,7H2,1-2H3,(H,24,25)
InChIKeyLDYWSZRZAUPCQB-UHFFFAOYSA-N
MW413.75 g/mol
LogP5.33
Rot. Bonds4

About 2-[2-chloro-5-(trifluoromethyl)anilino]-3-(2-methylpropyl)-6-(trifluoromethyl)pyrimidin-4-one

2-[2-chloro-5-(trifluoromethyl)anilino]-3-(2-methylpropyl)-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 18549221) has the molecular formula C16H14ClF6N3O and a molecular weight of 413.75 g/mol. Its IUPAC name is 2-[2-chloro-5-(trifluoromethyl)anilino]-3-(2-methylpropyl)-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-chloro-5-(trifluoromethyl)anilino]-3-(2-methylpropyl)-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID18549221
Molecular FormulaC16H14ClF6N3O
Molecular Weight413.75 g/mol
Exact Mass413.07
IUPAC Name2-[2-chloro-5-(trifluoromethyl)anilino]-3-(2-methylpropyl)-6-(trifluoromethyl)pyrimidin-4-one
SMILESCC(C)Cn1c(Nc2cc(C(F)(F)F)ccc2Cl)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C16H14ClF6N3O/c1-8(2)7-26-13(27)6-12(16(21,22)23)25-14(26)24-11-5-9(15(18,19)20)3-4-10(11)17/h3-6,8H,7H2,1-2H3,(H,24,25)
InChIKeyLDYWSZRZAUPCQB-UHFFFAOYSA-N
XLogP5.33
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.75
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(trifluoromethyl)anilino]-3-(2-methylpropyl)-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-[2-chloro-5-(trifluoromethyl)anilino]-3-(2-methylpropyl)-6-(trifluoromethyl)pyrimidin-4-one (CID 18549221) is 2-[2-chloro-5-(trifluoromethyl)anilino]-3-(2-methylpropyl)-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-[2-chloro-5-(trifluoromethyl)anilino]-3-(2-methylpropyl)-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-[2-chloro-5-(trifluoromethyl)anilino]-3-(2-methylpropyl)-6-(trifluoromethyl)pyrimidin-4-one is CC(C)Cn1c(Nc2cc(C(F)(F)F)ccc2Cl)nc(C(F)(F)F)cc1=O.
What is the InChIKey of 2-[2-chloro-5-(trifluoromethyl)anilino]-3-(2-methylpropyl)-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is LDYWSZRZAUPCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF6N3O/c1-8(2)7-26-13(27)6-12(16(21,22)23)25-14(26)24-11-5-9(15(18,19)20)3-4-10(11)17/h3-6,8H,7H2,1-2H3,(H,24,25).
What are the key properties of 2-[2-chloro-5-(trifluoromethyl)anilino]-3-(2-methylpropyl)-6-(trifluoromethyl)pyrimidin-4-one?
2-[2-chloro-5-(trifluoromethyl)anilino]-3-(2-methylpropyl)-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 413.75 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(trifluoromethyl)anilino]-3-(2-methylpropyl)-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 18549221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).