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

C18H12ClF3N2O3 — CID 156716051

IUPAC3-[2-chloro-5-(2-methylphenoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCc1ccccc1Oc1ccc(Cl)c(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c1
InChIInChI=1S/C18H12ClF3N2O3/c1-10-4-2-3-5-14(10)27-11-6-7-12(19)13(8-11)24-16(25)9-15(18(20,21)22)23-17(24)26/h2-9H,1H3,(H,23,26)
InChIKeyWJPXPRFZIRZRMC-UHFFFAOYSA-N
MW396.75 g/mol
LogP4.30
Rot. Bonds3

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

3-[2-chloro-5-(2-methylphenoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 156716051) has the molecular formula C18H12ClF3N2O3 and a molecular weight of 396.75 g/mol. Its IUPAC name is 3-[2-chloro-5-(2-methylphenoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-chloro-5-(2-methylphenoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID156716051
Molecular FormulaC18H12ClF3N2O3
Molecular Weight396.75 g/mol
Exact Mass396.05
IUPAC Name3-[2-chloro-5-(2-methylphenoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCc1ccccc1Oc1ccc(Cl)c(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c1
InChIInChI=1S/C18H12ClF3N2O3/c1-10-4-2-3-5-14(10)27-11-6-7-12(19)13(8-11)24-16(25)9-15(18(20,21)22)23-17(24)26/h2-9H,1H3,(H,23,26)
InChIKeyWJPXPRFZIRZRMC-UHFFFAOYSA-N
XLogP4.30
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.75
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(2-methylphenoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[2-chloro-5-(2-methylphenoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 156716051) is 3-[2-chloro-5-(2-methylphenoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-chloro-5-(2-methylphenoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-chloro-5-(2-methylphenoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is Cc1ccccc1Oc1ccc(Cl)c(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c1.
What is the InChIKey of 3-[2-chloro-5-(2-methylphenoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is WJPXPRFZIRZRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O3/c1-10-4-2-3-5-14(10)27-11-6-7-12(19)13(8-11)24-16(25)9-15(18(20,21)22)23-17(24)26/h2-9H,1H3,(H,23,26).
What are the key properties of 3-[2-chloro-5-(2-methylphenoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-[2-chloro-5-(2-methylphenoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 396.75 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(2-methylphenoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 156716051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).