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

C13H9Cl2F3N2O2 — CID 134114703

IUPAC3-[(3,4-dichlorophenyl)methyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1=O
InChIInChI=1S/C13H9Cl2F3N2O2/c1-19-10(13(16,17)18)5-11(21)20(12(19)22)6-7-2-3-8(14)9(15)4-7/h2-5H,6H2,1H3
InChIKeyDWTPNIAZZVAJLT-UHFFFAOYSA-N
MW353.13 g/mol
LogP2.92
Rot. Bonds2

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

3-[(3,4-dichlorophenyl)methyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 134114703) has the molecular formula C13H9Cl2F3N2O2 and a molecular weight of 353.13 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID134114703
Molecular FormulaC13H9Cl2F3N2O2
Molecular Weight353.13 g/mol
Exact Mass352.00
IUPAC Name3-[(3,4-dichlorophenyl)methyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1=O
InChIInChI=1S/C13H9Cl2F3N2O2/c1-19-10(13(16,17)18)5-11(21)20(12(19)22)6-7-2-3-8(14)9(15)4-7/h2-5H,6H2,1H3
InChIKeyDWTPNIAZZVAJLT-UHFFFAOYSA-N
XLogP2.92
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.13
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 134114703) is 3-[(3,4-dichlorophenyl)methyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1=O.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is DWTPNIAZZVAJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F3N2O2/c1-19-10(13(16,17)18)5-11(21)20(12(19)22)6-7-2-3-8(14)9(15)4-7/h2-5H,6H2,1H3.
What are the key properties of 3-[(3,4-dichlorophenyl)methyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[(3,4-dichlorophenyl)methyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 353.13 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 134114703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).