2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-(6-methoxy-3-pyridinyl)-1H-pyrimidin-6-one

C17H10ClF4N3O2 — CID 137223696

IUPAC2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-(6-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2cc(=O)[nH]c(-c3c(C(F)(F)F)ccc(Cl)c3F)n2)cn1
InChIInChI=1S/C17H10ClF4N3O2/c1-27-13-5-2-8(7-23-13)11-6-12(26)25-16(24-11)14-9(17(20,21)22)3-4-10(18)15(14)19/h2-7H,1H3,(H,24,25,26)
InChIKeyQJGKWMUQGQEHHK-UHFFFAOYSA-N
MW399.73 g/mol
LogP4.32
Rot. Bonds3

About 2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-(6-methoxy-3-pyridinyl)-1H-pyrimidin-6-one

2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-(6-methoxy-3-pyridinyl)-1H-pyrimidin-6-one (PubChem CID 137223696) has the molecular formula C17H10ClF4N3O2 and a molecular weight of 399.73 g/mol. Its IUPAC name is 2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-(6-methoxy-3-pyridinyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-(6-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
PubChem CID137223696
Molecular FormulaC17H10ClF4N3O2
Molecular Weight399.73 g/mol
Exact Mass399.04
IUPAC Name2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-(6-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2cc(=O)[nH]c(-c3c(C(F)(F)F)ccc(Cl)c3F)n2)cn1
InChIInChI=1S/C17H10ClF4N3O2/c1-27-13-5-2-8(7-23-13)11-6-12(26)25-16(24-11)14-9(17(20,21)22)3-4-10(18)15(14)19/h2-7H,1H3,(H,24,25,26)
InChIKeyQJGKWMUQGQEHHK-UHFFFAOYSA-N
XLogP4.32
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.73
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-(6-methoxy-3-pyridinyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-(6-methoxy-3-pyridinyl)-1H-pyrimidin-6-one (CID 137223696) is 2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-(6-methoxy-3-pyridinyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-(6-methoxy-3-pyridinyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-(6-methoxy-3-pyridinyl)-1H-pyrimidin-6-one is COc1ccc(-c2cc(=O)[nH]c(-c3c(C(F)(F)F)ccc(Cl)c3F)n2)cn1.
What is the InChIKey of 2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-(6-methoxy-3-pyridinyl)-1H-pyrimidin-6-one?
The InChIKey is QJGKWMUQGQEHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF4N3O2/c1-27-13-5-2-8(7-23-13)11-6-12(26)25-16(24-11)14-9(17(20,21)22)3-4-10(18)15(14)19/h2-7H,1H3,(H,24,25,26).
What are the key properties of 2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-(6-methoxy-3-pyridinyl)-1H-pyrimidin-6-one?
2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-(6-methoxy-3-pyridinyl)-1H-pyrimidin-6-one has a molecular weight of 399.73 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-(6-methoxy-3-pyridinyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137223696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).