3-(3-benzyl-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C19H13ClF4N2O2 — CID 173403896

IUPAC3-(3-benzyl-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c(Cc3ccccc3)c2F)c1=O
InChIInChI=1S/C19H13ClF4N2O2/c1-25-15(19(22,23)24)10-16(27)26(18(25)28)14-8-7-13(20)12(17(14)21)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3
InChIKeyVNEHUGSRLYAJCA-UHFFFAOYSA-N
MW412.77 g/mol
LogP3.94
Rot. Bonds3

About 3-(3-benzyl-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-(3-benzyl-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 173403896) has the molecular formula C19H13ClF4N2O2 and a molecular weight of 412.77 g/mol. Its IUPAC name is 3-(3-benzyl-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(3-benzyl-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID173403896
Molecular FormulaC19H13ClF4N2O2
Molecular Weight412.77 g/mol
Exact Mass412.06
IUPAC Name3-(3-benzyl-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c(Cc3ccccc3)c2F)c1=O
InChIInChI=1S/C19H13ClF4N2O2/c1-25-15(19(22,23)24)10-16(27)26(18(25)28)14-8-7-13(20)12(17(14)21)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3
InChIKeyVNEHUGSRLYAJCA-UHFFFAOYSA-N
XLogP3.94
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.77
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-benzyl-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(3-benzyl-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 173403896) is 3-(3-benzyl-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(3-benzyl-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(3-benzyl-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c(Cc3ccccc3)c2F)c1=O.
What is the InChIKey of 3-(3-benzyl-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is VNEHUGSRLYAJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF4N2O2/c1-25-15(19(22,23)24)10-16(27)26(18(25)28)14-8-7-13(20)12(17(14)21)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3.
What are the key properties of 3-(3-benzyl-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(3-benzyl-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 412.77 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzyl-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 173403896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).