5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]-6-methylpyrimidine

C24H15Cl3F2N2O — CID 10028587

IUPAC5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]-6-methylpyrimidine
SMILESCc1nc(OCc2ccc(F)c(F)c2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H15Cl3F2N2O/c1-13-22(15-3-5-16(25)6-4-15)23(18-8-7-17(26)11-19(18)27)31-24(30-13)32-12-14-2-9-20(28)21(29)10-14/h2-11H,12H2,1H3
InChIKeyKRTKOWSIWXOOHU-UHFFFAOYSA-N
MW491.75 g/mol
LogP7.94
Rot. Bonds5

About 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]-6-methylpyrimidine

5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]-6-methylpyrimidine (PubChem CID 10028587) has the molecular formula C24H15Cl3F2N2O and a molecular weight of 491.75 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]-6-methylpyrimidine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]-6-methylpyrimidine
PubChem CID10028587
Molecular FormulaC24H15Cl3F2N2O
Molecular Weight491.75 g/mol
Exact Mass490.02
IUPAC Name5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]-6-methylpyrimidine
SMILESCc1nc(OCc2ccc(F)c(F)c2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H15Cl3F2N2O/c1-13-22(15-3-5-16(25)6-4-15)23(18-8-7-17(26)11-19(18)27)31-24(30-13)32-12-14-2-9-20(28)21(29)10-14/h2-11H,12H2,1H3
InChIKeyKRTKOWSIWXOOHU-UHFFFAOYSA-N
XLogP7.94
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.75
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]-6-methylpyrimidine?
The IUPAC name of 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]-6-methylpyrimidine (CID 10028587) is 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]-6-methylpyrimidine.
What is the SMILES notation for 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]-6-methylpyrimidine?
The canonical SMILES for 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]-6-methylpyrimidine is Cc1nc(OCc2ccc(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-difluorophenyl)methoxy]-6-methylpyrimidine?
The InChIKey is KRTKOWSIWXOOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl3F2N2O/c1-13-22(15-3-5-16(25)6-4-15)23(18-8-7-17(26)11-19(18)27)31-24(30-13)32-12-14-2-9-20(28)21(29)10-14/h2-11H,12H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]-6-methylpyrimidine?
5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]-6-methylpyrimidine has a molecular weight of 491.75 g/mol, XLogP of 7.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]-6-methylpyrimidine is sourced from PubChem (CID 10028587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).