4-chloro-5-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidine

C12H8ClF3N2O — CID 77230295

IUPAC4-chloro-5-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidine
SMILESCOc1c(Cl)ncnc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H8ClF3N2O/c1-19-10-9(17-6-18-11(10)13)7-2-4-8(5-3-7)12(14,15)16/h2-6H,1H3
InChIKeyNNIPWEIAAMYSJH-UHFFFAOYSA-N
MW288.66 g/mol
LogP3.82
Rot. Bonds2

About 4-chloro-5-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidine

4-chloro-5-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidine (PubChem CID 77230295) has the molecular formula C12H8ClF3N2O and a molecular weight of 288.66 g/mol. Its IUPAC name is 4-chloro-5-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-chloro-5-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidine
PubChem CID77230295
Molecular FormulaC12H8ClF3N2O
Molecular Weight288.66 g/mol
Exact Mass288.03
IUPAC Name4-chloro-5-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidine
SMILESCOc1c(Cl)ncnc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H8ClF3N2O/c1-19-10-9(17-6-18-11(10)13)7-2-4-8(5-3-7)12(14,15)16/h2-6H,1H3
InChIKeyNNIPWEIAAMYSJH-UHFFFAOYSA-N
XLogP3.82
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.66
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidine?
The IUPAC name of 4-chloro-5-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidine (CID 77230295) is 4-chloro-5-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidine.
What is the SMILES notation for 4-chloro-5-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidine?
The canonical SMILES for 4-chloro-5-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidine is COc1c(Cl)ncnc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-chloro-5-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidine?
The InChIKey is NNIPWEIAAMYSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O/c1-19-10-9(17-6-18-11(10)13)7-2-4-8(5-3-7)12(14,15)16/h2-6H,1H3.
What are the key properties of 4-chloro-5-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidine?
4-chloro-5-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidine has a molecular weight of 288.66 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidine is sourced from PubChem (CID 77230295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).