3-[4-chloro-2-methoxy-5-(2-methylphenoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

C19H14ClF3N2O4 — CID 156716045

IUPAC3-[4-chloro-2-methoxy-5-(2-methylphenoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCOc1cc(Cl)c(Oc2ccccc2C)cc1-n1c(=O)cc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C19H14ClF3N2O4/c1-10-5-3-4-6-13(10)29-14-8-12(15(28-2)7-11(14)20)25-17(26)9-16(19(21,22)23)24-18(25)27/h3-9H,1-2H3,(H,24,27)
InChIKeyBYUTZQUXYNGRJD-UHFFFAOYSA-N
MW426.78 g/mol
LogP4.31
Rot. Bonds4

About 3-[4-chloro-2-methoxy-5-(2-methylphenoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

3-[4-chloro-2-methoxy-5-(2-methylphenoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 156716045) has the molecular formula C19H14ClF3N2O4 and a molecular weight of 426.78 g/mol. Its IUPAC name is 3-[4-chloro-2-methoxy-5-(2-methylphenoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-chloro-2-methoxy-5-(2-methylphenoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID156716045
Molecular FormulaC19H14ClF3N2O4
Molecular Weight426.78 g/mol
Exact Mass426.06
IUPAC Name3-[4-chloro-2-methoxy-5-(2-methylphenoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCOc1cc(Cl)c(Oc2ccccc2C)cc1-n1c(=O)cc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C19H14ClF3N2O4/c1-10-5-3-4-6-13(10)29-14-8-12(15(28-2)7-11(14)20)25-17(26)9-16(19(21,22)23)24-18(25)27/h3-9H,1-2H3,(H,24,27)
InChIKeyBYUTZQUXYNGRJD-UHFFFAOYSA-N
XLogP4.31
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.78
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-methoxy-5-(2-methylphenoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[4-chloro-2-methoxy-5-(2-methylphenoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 156716045) is 3-[4-chloro-2-methoxy-5-(2-methylphenoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-chloro-2-methoxy-5-(2-methylphenoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-chloro-2-methoxy-5-(2-methylphenoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is COc1cc(Cl)c(Oc2ccccc2C)cc1-n1c(=O)cc(C(F)(F)F)[nH]c1=O.
What is the InChIKey of 3-[4-chloro-2-methoxy-5-(2-methylphenoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is BYUTZQUXYNGRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O4/c1-10-5-3-4-6-13(10)29-14-8-12(15(28-2)7-11(14)20)25-17(26)9-16(19(21,22)23)24-18(25)27/h3-9H,1-2H3,(H,24,27).
What are the key properties of 3-[4-chloro-2-methoxy-5-(2-methylphenoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-[4-chloro-2-methoxy-5-(2-methylphenoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 426.78 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-methoxy-5-(2-methylphenoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 156716045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).