3-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

C12H7Cl2F3N2O2 — CID 134114704

IUPAC3-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(C(F)(F)F)[nH]c(=O)n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H7Cl2F3N2O2/c13-7-2-1-6(3-8(7)14)5-19-10(20)4-9(12(15,16)17)18-11(19)21/h1-4H,5H2,(H,18,21)
InChIKeyDCRVHEQPXUROPV-UHFFFAOYSA-N
MW339.10 g/mol
LogP2.91
Rot. Bonds2

About 3-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

3-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 134114704) has the molecular formula C12H7Cl2F3N2O2 and a molecular weight of 339.10 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID134114704
Molecular FormulaC12H7Cl2F3N2O2
Molecular Weight339.10 g/mol
Exact Mass337.98
IUPAC Name3-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(C(F)(F)F)[nH]c(=O)n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H7Cl2F3N2O2/c13-7-2-1-6(3-8(7)14)5-19-10(20)4-9(12(15,16)17)18-11(19)21/h1-4H,5H2,(H,18,21)
InChIKeyDCRVHEQPXUROPV-UHFFFAOYSA-N
XLogP2.91
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.10
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 134114704) is 3-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is O=c1cc(C(F)(F)F)[nH]c(=O)n1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is DCRVHEQPXUROPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2F3N2O2/c13-7-2-1-6(3-8(7)14)5-19-10(20)4-9(12(15,16)17)18-11(19)21/h1-4H,5H2,(H,18,21).
What are the key properties of 3-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 339.10 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 134114704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).