5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-(3,4-difluorophenoxy)-6-methoxypyrimidine

C23H13Cl3F2N2O2 — CID 10005915

IUPAC5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-(3,4-difluorophenoxy)-6-methoxypyrimidine
SMILESCOc1nc(Oc2ccc(F)c(F)c2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H13Cl3F2N2O2/c1-31-22-20(12-2-4-13(24)5-3-12)21(16-8-6-14(25)10-17(16)26)29-23(30-22)32-15-7-9-18(27)19(28)11-15/h2-11H,1H3
InChIKeyLDONBLZIODDVTQ-UHFFFAOYSA-N
MW493.72 g/mol
LogP7.85
Rot. Bonds5

About 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-(3,4-difluorophenoxy)-6-methoxypyrimidine

5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-(3,4-difluorophenoxy)-6-methoxypyrimidine (PubChem CID 10005915) has the molecular formula C23H13Cl3F2N2O2 and a molecular weight of 493.72 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-(3,4-difluorophenoxy)-6-methoxypyrimidine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-(3,4-difluorophenoxy)-6-methoxypyrimidine
PubChem CID10005915
Molecular FormulaC23H13Cl3F2N2O2
Molecular Weight493.72 g/mol
Exact Mass492.00
IUPAC Name5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-(3,4-difluorophenoxy)-6-methoxypyrimidine
SMILESCOc1nc(Oc2ccc(F)c(F)c2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H13Cl3F2N2O2/c1-31-22-20(12-2-4-13(24)5-3-12)21(16-8-6-14(25)10-17(16)26)29-23(30-22)32-15-7-9-18(27)19(28)11-15/h2-11H,1H3
InChIKeyLDONBLZIODDVTQ-UHFFFAOYSA-N
XLogP7.85
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.72
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-(3,4-difluorophenoxy)-6-methoxypyrimidine?
The IUPAC name of 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-(3,4-difluorophenoxy)-6-methoxypyrimidine (CID 10005915) is 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-(3,4-difluorophenoxy)-6-methoxypyrimidine.
What is the SMILES notation for 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-(3,4-difluorophenoxy)-6-methoxypyrimidine?
The canonical SMILES for 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-(3,4-difluorophenoxy)-6-methoxypyrimidine is COc1nc(Oc2ccc(F)c(F)c2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-(3,4-difluorophenoxy)-6-methoxypyrimidine?
The InChIKey is LDONBLZIODDVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl3F2N2O2/c1-31-22-20(12-2-4-13(24)5-3-12)21(16-8-6-14(25)10-17(16)26)29-23(30-22)32-15-7-9-18(27)19(28)11-15/h2-11H,1H3.
What are the key properties of 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-(3,4-difluorophenoxy)-6-methoxypyrimidine?
5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-(3,4-difluorophenoxy)-6-methoxypyrimidine has a molecular weight of 493.72 g/mol, XLogP of 7.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-(3,4-difluorophenoxy)-6-methoxypyrimidine is sourced from PubChem (CID 10005915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).