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

C13H9Cl2F3N2O2 — CID 137003952

IUPAC5-[(3,4-dichlorophenyl)methyl]-2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CO)nc(C(F)(F)F)c1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H9Cl2F3N2O2/c14-8-2-1-6(4-9(8)15)3-7-11(13(16,17)18)19-10(5-21)20-12(7)22/h1-2,4,21H,3,5H2,(H,19,20,22)
InChIKeyMFVIMGLOUCOIQE-UHFFFAOYSA-N
MW353.13 g/mol
LogP3.18
Rot. Bonds3

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

5-[(3,4-dichlorophenyl)methyl]-2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 137003952) has the molecular formula C13H9Cl2F3N2O2 and a molecular weight of 353.13 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methyl]-2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methyl]-2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID137003952
Molecular FormulaC13H9Cl2F3N2O2
Molecular Weight353.13 g/mol
Exact Mass352.00
IUPAC Name5-[(3,4-dichlorophenyl)methyl]-2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CO)nc(C(F)(F)F)c1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H9Cl2F3N2O2/c14-8-2-1-6(4-9(8)15)3-7-11(13(16,17)18)19-10(5-21)20-12(7)22/h1-2,4,21H,3,5H2,(H,19,20,22)
InChIKeyMFVIMGLOUCOIQE-UHFFFAOYSA-N
XLogP3.18
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.13
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 137003952) is 5-[(3,4-dichlorophenyl)methyl]-2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methyl]-2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methyl]-2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1[nH]c(CO)nc(C(F)(F)F)c1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methyl]-2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is MFVIMGLOUCOIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F3N2O2/c14-8-2-1-6(4-9(8)15)3-7-11(13(16,17)18)19-10(5-21)20-12(7)22/h1-2,4,21H,3,5H2,(H,19,20,22).
What are the key properties of 5-[(3,4-dichlorophenyl)methyl]-2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-[(3,4-dichlorophenyl)methyl]-2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 353.13 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methyl]-2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137003952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).