5-[(3,4-dichlorophenyl)methyl]-2-ethyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C14H11Cl2F3N2O — CID 137151584

IUPAC5-[(3,4-dichlorophenyl)methyl]-2-ethyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCCc1nc(C(F)(F)F)c(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C14H11Cl2F3N2O/c1-2-11-20-12(14(17,18)19)8(13(22)21-11)5-7-3-4-9(15)10(16)6-7/h3-4,6H,2,5H2,1H3,(H,20,21,22)
InChIKeyMNINBLUOUIQPFQ-UHFFFAOYSA-N
MW351.16 g/mol
LogP4.25
Rot. Bonds3

About 5-[(3,4-dichlorophenyl)methyl]-2-ethyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

5-[(3,4-dichlorophenyl)methyl]-2-ethyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 137151584) has the molecular formula C14H11Cl2F3N2O and a molecular weight of 351.16 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methyl]-2-ethyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methyl]-2-ethyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID137151584
Molecular FormulaC14H11Cl2F3N2O
Molecular Weight351.16 g/mol
Exact Mass350.02
IUPAC Name5-[(3,4-dichlorophenyl)methyl]-2-ethyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCCc1nc(C(F)(F)F)c(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C14H11Cl2F3N2O/c1-2-11-20-12(14(17,18)19)8(13(22)21-11)5-7-3-4-9(15)10(16)6-7/h3-4,6H,2,5H2,1H3,(H,20,21,22)
InChIKeyMNINBLUOUIQPFQ-UHFFFAOYSA-N
XLogP4.25
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.16
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-2-ethyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-2-ethyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 137151584) is 5-[(3,4-dichlorophenyl)methyl]-2-ethyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methyl]-2-ethyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methyl]-2-ethyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is CCc1nc(C(F)(F)F)c(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methyl]-2-ethyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is MNINBLUOUIQPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2F3N2O/c1-2-11-20-12(14(17,18)19)8(13(22)21-11)5-7-3-4-9(15)10(16)6-7/h3-4,6H,2,5H2,1H3,(H,20,21,22).
What are the key properties of 5-[(3,4-dichlorophenyl)methyl]-2-ethyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-[(3,4-dichlorophenyl)methyl]-2-ethyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 351.16 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methyl]-2-ethyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137151584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).