2-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C12H7Cl2F3N2O — CID 135495020

IUPAC2-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(Cc2c(Cl)cccc2Cl)[nH]1
InChIInChI=1S/C12H7Cl2F3N2O/c13-7-2-1-3-8(14)6(7)4-10-18-9(12(15,16)17)5-11(20)19-10/h1-3,5H,4H2,(H,18,19,20)
InChIKeyMAYFOHZKAGMXKW-UHFFFAOYSA-N
MW323.10 g/mol
LogP3.69
Rot. Bonds2

About 2-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135495020) has the molecular formula C12H7Cl2F3N2O and a molecular weight of 323.10 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135495020
Molecular FormulaC12H7Cl2F3N2O
Molecular Weight323.10 g/mol
Exact Mass321.99
IUPAC Name2-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(Cc2c(Cl)cccc2Cl)[nH]1
InChIInChI=1S/C12H7Cl2F3N2O/c13-7-2-1-3-8(14)6(7)4-10-18-9(12(15,16)17)5-11(20)19-10/h1-3,5H,4H2,(H,18,19,20)
InChIKeyMAYFOHZKAGMXKW-UHFFFAOYSA-N
XLogP3.69
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.10
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135495020) is 2-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(Cc2c(Cl)cccc2Cl)[nH]1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is MAYFOHZKAGMXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2F3N2O/c13-7-2-1-3-8(14)6(7)4-10-18-9(12(15,16)17)5-11(20)19-10/h1-3,5H,4H2,(H,18,19,20).
What are the key properties of 2-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 323.10 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135495020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).