(2,3,4,5,6-pentafluorophenyl) 4,6-bis[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate

C28H21F5N2O6S — CID 138558871

IUPAC(2,3,4,5,6-pentafluorophenyl) 4,6-bis[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCOc1ccc(COc2nc(SC)nc(OCc3ccc(OC)cc3)c2C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C28H21F5N2O6S/c1-37-16-8-4-14(5-9-16)12-39-25-18(27(36)41-24-22(32)20(30)19(29)21(31)23(24)33)26(35-28(34-25)42-3)40-13-15-6-10-17(38-2)11-7-15/h4-11H,12-13H2,1-3H3
InChIKeyIEYLRJILXQJQHW-UHFFFAOYSA-N
MW608.54 g/mol
LogP6.29
Rot. Bonds11

About (2,3,4,5,6-pentafluorophenyl) 4,6-bis[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate

(2,3,4,5,6-pentafluorophenyl) 4,6-bis[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 138558871) has the molecular formula C28H21F5N2O6S and a molecular weight of 608.54 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4,6-bis[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4,6-bis[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID138558871
Molecular FormulaC28H21F5N2O6S
Molecular Weight608.54 g/mol
Exact Mass608.10
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4,6-bis[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCOc1ccc(COc2nc(SC)nc(OCc3ccc(OC)cc3)c2C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C28H21F5N2O6S/c1-37-16-8-4-14(5-9-16)12-39-25-18(27(36)41-24-22(32)20(30)19(29)21(31)23(24)33)26(35-28(34-25)42-3)40-13-15-6-10-17(38-2)11-7-15/h4-11H,12-13H2,1-3H3
InChIKeyIEYLRJILXQJQHW-UHFFFAOYSA-N
XLogP6.29
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.54
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4,6-bis[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4,6-bis[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate (CID 138558871) is (2,3,4,5,6-pentafluorophenyl) 4,6-bis[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4,6-bis[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4,6-bis[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate is COc1ccc(COc2nc(SC)nc(OCc3ccc(OC)cc3)c2C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4,6-bis[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is IEYLRJILXQJQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F5N2O6S/c1-37-16-8-4-14(5-9-16)12-39-25-18(27(36)41-24-22(32)20(30)19(29)21(31)23(24)33)26(35-28(34-25)42-3)40-13-15-6-10-17(38-2)11-7-15/h4-11H,12-13H2,1-3H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4,6-bis[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate?
(2,3,4,5,6-pentafluorophenyl) 4,6-bis[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 608.54 g/mol, XLogP of 6.29, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4,6-bis[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 138558871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).