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

C22H15Cl2FN2OS — CID 69199266

IUPAC4-(2-chloro-4-methylthiophen-3-yl)-5-(4-chlorophenyl)-2-[(4-fluorophenyl)methoxy]pyrimidine
SMILESCc1csc(Cl)c1-c1nc(OCc2ccc(F)cc2)ncc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H15Cl2FN2OS/c1-13-12-29-21(24)19(13)20-18(15-4-6-16(23)7-5-15)10-26-22(27-20)28-11-14-2-8-17(25)9-3-14/h2-10,12H,11H2,1H3
InChIKeyGJRWDRXLWCVFHO-UHFFFAOYSA-N
MW445.35 g/mol
LogP7.21
Rot. Bonds5

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

4-(2-chloro-4-methylthiophen-3-yl)-5-(4-chlorophenyl)-2-[(4-fluorophenyl)methoxy]pyrimidine (PubChem CID 69199266) has the molecular formula C22H15Cl2FN2OS and a molecular weight of 445.35 g/mol. Its IUPAC name is 4-(2-chloro-4-methylthiophen-3-yl)-5-(4-chlorophenyl)-2-[(4-fluorophenyl)methoxy]pyrimidine.

Molecular Properties

Compound Name4-(2-chloro-4-methylthiophen-3-yl)-5-(4-chlorophenyl)-2-[(4-fluorophenyl)methoxy]pyrimidine
PubChem CID69199266
Molecular FormulaC22H15Cl2FN2OS
Molecular Weight445.35 g/mol
Exact Mass444.03
IUPAC Name4-(2-chloro-4-methylthiophen-3-yl)-5-(4-chlorophenyl)-2-[(4-fluorophenyl)methoxy]pyrimidine
SMILESCc1csc(Cl)c1-c1nc(OCc2ccc(F)cc2)ncc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H15Cl2FN2OS/c1-13-12-29-21(24)19(13)20-18(15-4-6-16(23)7-5-15)10-26-22(27-20)28-11-14-2-8-17(25)9-3-14/h2-10,12H,11H2,1H3
InChIKeyGJRWDRXLWCVFHO-UHFFFAOYSA-N
XLogP7.21
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.35
LogP ≤ 57.21
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-[(4-fluorophenyl)methoxy]pyrimidine?
The IUPAC name of 4-(2-chloro-4-methylthiophen-3-yl)-5-(4-chlorophenyl)-2-[(4-fluorophenyl)methoxy]pyrimidine (CID 69199266) is 4-(2-chloro-4-methylthiophen-3-yl)-5-(4-chlorophenyl)-2-[(4-fluorophenyl)methoxy]pyrimidine.
What is the SMILES notation for 4-(2-chloro-4-methylthiophen-3-yl)-5-(4-chlorophenyl)-2-[(4-fluorophenyl)methoxy]pyrimidine?
The canonical SMILES for 4-(2-chloro-4-methylthiophen-3-yl)-5-(4-chlorophenyl)-2-[(4-fluorophenyl)methoxy]pyrimidine is Cc1csc(Cl)c1-c1nc(OCc2ccc(F)cc2)ncc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(2-chloro-4-methylthiophen-3-yl)-5-(4-chlorophenyl)-2-[(4-fluorophenyl)methoxy]pyrimidine?
The InChIKey is GJRWDRXLWCVFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2FN2OS/c1-13-12-29-21(24)19(13)20-18(15-4-6-16(23)7-5-15)10-26-22(27-20)28-11-14-2-8-17(25)9-3-14/h2-10,12H,11H2,1H3.
What are the key properties of 4-(2-chloro-4-methylthiophen-3-yl)-5-(4-chlorophenyl)-2-[(4-fluorophenyl)methoxy]pyrimidine?
4-(2-chloro-4-methylthiophen-3-yl)-5-(4-chlorophenyl)-2-[(4-fluorophenyl)methoxy]pyrimidine has a molecular weight of 445.35 g/mol, XLogP of 7.21, 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-[(4-fluorophenyl)methoxy]pyrimidine is sourced from PubChem (CID 69199266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).