4-(2-chloro-4-methylsulfanylphenyl)-5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine

C24H16Cl2F2N2OS — CID 10005746

IUPAC4-(2-chloro-4-methylsulfanylphenyl)-5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine
SMILESCSc1ccc(-c2nc(OCc3ccc(F)c(F)c3)ncc2-c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C24H16Cl2F2N2OS/c1-32-17-7-8-18(20(26)11-17)23-19(15-3-5-16(25)6-4-15)12-29-24(30-23)31-13-14-2-9-21(27)22(28)10-14/h2-12H,13H2,1H3
InChIKeyWKMOPWRCVQVLRT-UHFFFAOYSA-N
MW489.37 g/mol
LogP7.70
Rot. Bonds6

About 4-(2-chloro-4-methylsulfanylphenyl)-5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine

4-(2-chloro-4-methylsulfanylphenyl)-5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine (PubChem CID 10005746) has the molecular formula C24H16Cl2F2N2OS and a molecular weight of 489.37 g/mol. Its IUPAC name is 4-(2-chloro-4-methylsulfanylphenyl)-5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine.

Molecular Properties

Compound Name4-(2-chloro-4-methylsulfanylphenyl)-5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine
PubChem CID10005746
Molecular FormulaC24H16Cl2F2N2OS
Molecular Weight489.37 g/mol
Exact Mass488.03
IUPAC Name4-(2-chloro-4-methylsulfanylphenyl)-5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine
SMILESCSc1ccc(-c2nc(OCc3ccc(F)c(F)c3)ncc2-c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C24H16Cl2F2N2OS/c1-32-17-7-8-18(20(26)11-17)23-19(15-3-5-16(25)6-4-15)12-29-24(30-23)31-13-14-2-9-21(27)22(28)10-14/h2-12H,13H2,1H3
InChIKeyWKMOPWRCVQVLRT-UHFFFAOYSA-N
XLogP7.70
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.37
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-methylsulfanylphenyl)-5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine?
The IUPAC name of 4-(2-chloro-4-methylsulfanylphenyl)-5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine (CID 10005746) is 4-(2-chloro-4-methylsulfanylphenyl)-5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine.
What is the SMILES notation for 4-(2-chloro-4-methylsulfanylphenyl)-5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine?
The canonical SMILES for 4-(2-chloro-4-methylsulfanylphenyl)-5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine is CSc1ccc(-c2nc(OCc3ccc(F)c(F)c3)ncc2-c2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 4-(2-chloro-4-methylsulfanylphenyl)-5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine?
The InChIKey is WKMOPWRCVQVLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2F2N2OS/c1-32-17-7-8-18(20(26)11-17)23-19(15-3-5-16(25)6-4-15)12-29-24(30-23)31-13-14-2-9-21(27)22(28)10-14/h2-12H,13H2,1H3.
What are the key properties of 4-(2-chloro-4-methylsulfanylphenyl)-5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine?
4-(2-chloro-4-methylsulfanylphenyl)-5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine has a molecular weight of 489.37 g/mol, XLogP of 7.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-methylsulfanylphenyl)-5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine is sourced from PubChem (CID 10005746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).