4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-methylpyrimidine;4,6-dichloro-5-methylpyrimidine

C17H11Cl3F4N4O — CID 157081646

IUPAC4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-methylpyrimidine;4,6-dichloro-5-methylpyrimidine
SMILESCc1c(Cl)ncnc1Cl.Cc1c(Cl)ncnc1Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H7ClF4N2O.C5H4Cl2N2/c1-6-10(13)18-5-19-11(6)20-7-2-3-9(14)8(4-7)12(15,16)17;1-3-4(6)8-2-9-5(3)7/h2-5H,1H3;2H,1H3
InChIKeyADPQECYURBWDSS-UHFFFAOYSA-N
MW469.65 g/mol
LogP6.48
Rot. Bonds2

About 4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-methylpyrimidine;4,6-dichloro-5-methylpyrimidine

4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-methylpyrimidine;4,6-dichloro-5-methylpyrimidine (PubChem CID 157081646) has the molecular formula C17H11Cl3F4N4O and a molecular weight of 469.65 g/mol. Its IUPAC name is 4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-methylpyrimidine;4,6-dichloro-5-methylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-methylpyrimidine;4,6-dichloro-5-methylpyrimidine
PubChem CID157081646
Molecular FormulaC17H11Cl3F4N4O
Molecular Weight469.65 g/mol
Exact Mass467.99
IUPAC Name4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-methylpyrimidine;4,6-dichloro-5-methylpyrimidine
SMILESCc1c(Cl)ncnc1Cl.Cc1c(Cl)ncnc1Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H7ClF4N2O.C5H4Cl2N2/c1-6-10(13)18-5-19-11(6)20-7-2-3-9(14)8(4-7)12(15,16)17;1-3-4(6)8-2-9-5(3)7/h2-5H,1H3;2H,1H3
InChIKeyADPQECYURBWDSS-UHFFFAOYSA-N
XLogP6.48
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-methylpyrimidine;4,6-dichloro-5-methylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-N,N-dimethylpyrimidin-5-amine
CID 139845121
4-chloro-6-(3,4-dichlorophenoxy)-5-methylpyrimidine
CID 55230242
4-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-phenoxypyrimidin-5-amine
CID 11360535
5-ethyl-6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-amine
CID 102747880
4-chloro-6-(3,5-difluorophenoxy)-5-methylpyrimidine
CID 63735740
4-(2,4-dimethylphenoxy)-6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine
CID 11246357
5-bromo-3-chloro-2-[4-fluoro-3-(trifluoromethyl)phenoxy]pyridine
CID 103583775
5-chloro-2-[4-fluoro-3-(trifluoromethyl)phenoxy]pyridin-3-amine
CID 102746895
6-chloro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-amine
CID 63729794
4-(6-bromonaphthalen-2-yl)oxy-6-chloro-5-methylpyrimidine
CID 63734175
4-chloro-5-methyl-6-(3-methyl-4-propan-2-ylphenoxy)pyrimidine
CID 63736409
3,6-dichloro-4-[4-fluoro-3-(trifluoromethyl)phenoxy]pyridazine
CID 102747092

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-methylpyrimidine;4,6-dichloro-5-methylpyrimidine?
The IUPAC name of 4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-methylpyrimidine;4,6-dichloro-5-methylpyrimidine (CID 157081646) is 4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-methylpyrimidine;4,6-dichloro-5-methylpyrimidine.
What is the SMILES notation for 4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-methylpyrimidine;4,6-dichloro-5-methylpyrimidine?
The canonical SMILES for 4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-methylpyrimidine;4,6-dichloro-5-methylpyrimidine is Cc1c(Cl)ncnc1Cl.Cc1c(Cl)ncnc1Oc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-methylpyrimidine;4,6-dichloro-5-methylpyrimidine?
The InChIKey is ADPQECYURBWDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF4N2O.C5H4Cl2N2/c1-6-10(13)18-5-19-11(6)20-7-2-3-9(14)8(4-7)12(15,16)17;1-3-4(6)8-2-9-5(3)7/h2-5H,1H3;2H,1H3.
What are the key properties of 4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-methylpyrimidine;4,6-dichloro-5-methylpyrimidine?
4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-methylpyrimidine;4,6-dichloro-5-methylpyrimidine has a molecular weight of 469.65 g/mol, XLogP of 6.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-methylpyrimidine;4,6-dichloro-5-methylpyrimidine is sourced from PubChem (CID 157081646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).