2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one

C19H13ClF4N2O2 — CID 134565299

IUPAC2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)cc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C19H13ClF4N2O2/c1-28-15-10-26(9-11-5-7-12(21)8-6-11)17(25-18(15)27)13-3-2-4-14(16(13)20)19(22,23)24/h2-8,10H,9H2,1H3
InChIKeyXDGFRAKZZYZQBQ-UHFFFAOYSA-N
MW412.77 g/mol
LogP4.78
Rot. Bonds4

About 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one

2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (PubChem CID 134565299) has the molecular formula C19H13ClF4N2O2 and a molecular weight of 412.77 g/mol. Its IUPAC name is 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
PubChem CID134565299
Molecular FormulaC19H13ClF4N2O2
Molecular Weight412.77 g/mol
Exact Mass412.06
IUPAC Name2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)cc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C19H13ClF4N2O2/c1-28-15-10-26(9-11-5-7-12(21)8-6-11)17(25-18(15)27)13-3-2-4-14(16(13)20)19(22,23)24/h2-8,10H,9H2,1H3
InChIKeyXDGFRAKZZYZQBQ-UHFFFAOYSA-N
XLogP4.78
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.77
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The IUPAC name of 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (CID 134565299) is 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The canonical SMILES for 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is COc1cn(Cc2ccc(F)cc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O.
What is the InChIKey of 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The InChIKey is XDGFRAKZZYZQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF4N2O2/c1-28-15-10-26(9-11-5-7-12(21)8-6-11)17(25-18(15)27)13-3-2-4-14(16(13)20)19(22,23)24/h2-8,10H,9H2,1H3.
What are the key properties of 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one has a molecular weight of 412.77 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134565299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).