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

C22H14Cl2F2N2OS — CID 69199679

IUPAC4-(2-chloro-4-methylthiophen-3-yl)-5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine
SMILESCc1csc(Cl)c1-c1nc(OCc2ccc(F)c(F)c2)ncc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H14Cl2F2N2OS/c1-12-11-30-21(24)19(12)20-16(14-3-5-15(23)6-4-14)9-27-22(28-20)29-10-13-2-7-17(25)18(26)8-13/h2-9,11H,10H2,1H3
InChIKeyUODHOOYQGJIEIN-UHFFFAOYSA-N
MW463.34 g/mol
LogP7.34
Rot. Bonds5

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

4-(2-chloro-4-methylthiophen-3-yl)-5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine (PubChem CID 69199679) has the molecular formula C22H14Cl2F2N2OS and a molecular weight of 463.34 g/mol. Its IUPAC name is 4-(2-chloro-4-methylthiophen-3-yl)-5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine.

Molecular Properties

Compound Name4-(2-chloro-4-methylthiophen-3-yl)-5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine
PubChem CID69199679
Molecular FormulaC22H14Cl2F2N2OS
Molecular Weight463.34 g/mol
Exact Mass462.02
IUPAC Name4-(2-chloro-4-methylthiophen-3-yl)-5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine
SMILESCc1csc(Cl)c1-c1nc(OCc2ccc(F)c(F)c2)ncc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H14Cl2F2N2OS/c1-12-11-30-21(24)19(12)20-16(14-3-5-15(23)6-4-14)9-27-22(28-20)29-10-13-2-7-17(25)18(26)8-13/h2-9,11H,10H2,1H3
InChIKeyUODHOOYQGJIEIN-UHFFFAOYSA-N
XLogP7.34
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.34
LogP ≤ 57.34
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-methylthiophen-3-yl)-5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine?
The IUPAC name of 4-(2-chloro-4-methylthiophen-3-yl)-5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine (CID 69199679) is 4-(2-chloro-4-methylthiophen-3-yl)-5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine.
What is the SMILES notation for 4-(2-chloro-4-methylthiophen-3-yl)-5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine?
The canonical SMILES for 4-(2-chloro-4-methylthiophen-3-yl)-5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine is Cc1csc(Cl)c1-c1nc(OCc2ccc(F)c(F)c2)ncc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(2-chloro-4-methylthiophen-3-yl)-5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine?
The InChIKey is UODHOOYQGJIEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2F2N2OS/c1-12-11-30-21(24)19(12)20-16(14-3-5-15(23)6-4-14)9-27-22(28-20)29-10-13-2-7-17(25)18(26)8-13/h2-9,11H,10H2,1H3.
What are the key properties of 4-(2-chloro-4-methylthiophen-3-yl)-5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine?
4-(2-chloro-4-methylthiophen-3-yl)-5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine has a molecular weight of 463.34 g/mol, XLogP of 7.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-methylthiophen-3-yl)-5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine is sourced from PubChem (CID 69199679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).