5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-(2,2-dimethylpropoxy)-6-pyridin-3-yloxypyrimidine

C26H22Cl3N3O2 — CID 10459152

IUPAC5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-(2,2-dimethylpropoxy)-6-pyridin-3-yloxypyrimidine
SMILESCC(C)(C)COc1nc(Oc2cccnc2)c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C26H22Cl3N3O2/c1-26(2,3)15-33-25-31-23(20-11-10-18(28)13-21(20)29)22(16-6-8-17(27)9-7-16)24(32-25)34-19-5-4-12-30-14-19/h4-14H,15H2,1-3H3
InChIKeyHKVZUDUWFZRYSK-UHFFFAOYSA-N
MW514.84 g/mol
LogP8.38
Rot. Bonds6

About 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-(2,2-dimethylpropoxy)-6-pyridin-3-yloxypyrimidine

5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-(2,2-dimethylpropoxy)-6-pyridin-3-yloxypyrimidine (PubChem CID 10459152) has the molecular formula C26H22Cl3N3O2 and a molecular weight of 514.84 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-(2,2-dimethylpropoxy)-6-pyridin-3-yloxypyrimidine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-(2,2-dimethylpropoxy)-6-pyridin-3-yloxypyrimidine
PubChem CID10459152
Molecular FormulaC26H22Cl3N3O2
Molecular Weight514.84 g/mol
Exact Mass513.08
IUPAC Name5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-(2,2-dimethylpropoxy)-6-pyridin-3-yloxypyrimidine
SMILESCC(C)(C)COc1nc(Oc2cccnc2)c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C26H22Cl3N3O2/c1-26(2,3)15-33-25-31-23(20-11-10-18(28)13-21(20)29)22(16-6-8-17(27)9-7-16)24(32-25)34-19-5-4-12-30-14-19/h4-14H,15H2,1-3H3
InChIKeyHKVZUDUWFZRYSK-UHFFFAOYSA-N
XLogP8.38
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.84
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-(2,2-dimethylpropoxy)-6-pyridin-3-yloxypyrimidine?
The IUPAC name of 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-(2,2-dimethylpropoxy)-6-pyridin-3-yloxypyrimidine (CID 10459152) is 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-(2,2-dimethylpropoxy)-6-pyridin-3-yloxypyrimidine.
What is the SMILES notation for 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-(2,2-dimethylpropoxy)-6-pyridin-3-yloxypyrimidine?
The canonical SMILES for 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-(2,2-dimethylpropoxy)-6-pyridin-3-yloxypyrimidine is CC(C)(C)COc1nc(Oc2cccnc2)c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-(2,2-dimethylpropoxy)-6-pyridin-3-yloxypyrimidine?
The InChIKey is HKVZUDUWFZRYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl3N3O2/c1-26(2,3)15-33-25-31-23(20-11-10-18(28)13-21(20)29)22(16-6-8-17(27)9-7-16)24(32-25)34-19-5-4-12-30-14-19/h4-14H,15H2,1-3H3.
What are the key properties of 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-(2,2-dimethylpropoxy)-6-pyridin-3-yloxypyrimidine?
5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-(2,2-dimethylpropoxy)-6-pyridin-3-yloxypyrimidine has a molecular weight of 514.84 g/mol, XLogP of 8.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-(2,2-dimethylpropoxy)-6-pyridin-3-yloxypyrimidine is sourced from PubChem (CID 10459152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).