4-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]-6-methoxy-5-[4-(trifluoromethyl)phenyl]pyrimidine

C25H15Cl2F5N2O2 — CID 10053040

IUPAC4-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]-6-methoxy-5-[4-(trifluoromethyl)phenyl]pyrimidine
SMILESCOc1nc(OCc2ccc(F)c(F)c2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H15Cl2F5N2O2/c1-35-23-21(14-3-5-15(6-4-14)25(30,31)32)22(17-8-7-16(26)11-18(17)27)33-24(34-23)36-12-13-2-9-19(28)20(29)10-13/h2-11H,12H2,1H3
InChIKeyMFGJXXSECPZLQH-UHFFFAOYSA-N
MW541.30 g/mol
LogP8.00
Rot. Bonds6

About 4-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]-6-methoxy-5-[4-(trifluoromethyl)phenyl]pyrimidine

4-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]-6-methoxy-5-[4-(trifluoromethyl)phenyl]pyrimidine (PubChem CID 10053040) has the molecular formula C25H15Cl2F5N2O2 and a molecular weight of 541.30 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]-6-methoxy-5-[4-(trifluoromethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]-6-methoxy-5-[4-(trifluoromethyl)phenyl]pyrimidine
PubChem CID10053040
Molecular FormulaC25H15Cl2F5N2O2
Molecular Weight541.30 g/mol
Exact Mass540.04
IUPAC Name4-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]-6-methoxy-5-[4-(trifluoromethyl)phenyl]pyrimidine
SMILESCOc1nc(OCc2ccc(F)c(F)c2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H15Cl2F5N2O2/c1-35-23-21(14-3-5-15(6-4-14)25(30,31)32)22(17-8-7-16(26)11-18(17)27)33-24(34-23)36-12-13-2-9-19(28)20(29)10-13/h2-11H,12H2,1H3
InChIKeyMFGJXXSECPZLQH-UHFFFAOYSA-N
XLogP8.00
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.30
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]-6-methoxy-5-[4-(trifluoromethyl)phenyl]pyrimidine?
The IUPAC name of 4-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]-6-methoxy-5-[4-(trifluoromethyl)phenyl]pyrimidine (CID 10053040) is 4-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]-6-methoxy-5-[4-(trifluoromethyl)phenyl]pyrimidine.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]-6-methoxy-5-[4-(trifluoromethyl)phenyl]pyrimidine?
The canonical SMILES for 4-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]-6-methoxy-5-[4-(trifluoromethyl)phenyl]pyrimidine is COc1nc(OCc2ccc(F)c(F)c2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]-6-methoxy-5-[4-(trifluoromethyl)phenyl]pyrimidine?
The InChIKey is MFGJXXSECPZLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl2F5N2O2/c1-35-23-21(14-3-5-15(6-4-14)25(30,31)32)22(17-8-7-16(26)11-18(17)27)33-24(34-23)36-12-13-2-9-19(28)20(29)10-13/h2-11H,12H2,1H3.
What are the key properties of 4-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]-6-methoxy-5-[4-(trifluoromethyl)phenyl]pyrimidine?
4-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]-6-methoxy-5-[4-(trifluoromethyl)phenyl]pyrimidine has a molecular weight of 541.30 g/mol, XLogP of 8.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]-6-methoxy-5-[4-(trifluoromethyl)phenyl]pyrimidine is sourced from PubChem (CID 10053040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).