5-[6-[(4-methoxyphenyl)methoxy]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]-2,4-dimethyl-1,3-thiazole

C21H17F3N4O2S2 — CID 58282622

IUPAC5-[6-[(4-methoxyphenyl)methoxy]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]-2,4-dimethyl-1,3-thiazole
SMILESCOc1ccc(COc2cc(-c3sc(C)nc3C)nc(-c3nc(C(F)(F)F)cs3)n2)cc1
InChIInChI=1S/C21H17F3N4O2S2/c1-11-18(32-12(2)25-11)15-8-17(30-9-13-4-6-14(29-3)7-5-13)28-19(26-15)20-27-16(10-31-20)21(22,23)24/h4-8,10H,9H2,1-3H3
InChIKeyLTWPVBKDIHNBIQ-UHFFFAOYSA-N
MW478.52 g/mol
LogP5.95
Rot. Bonds6

About 5-[6-[(4-methoxyphenyl)methoxy]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]-2,4-dimethyl-1,3-thiazole

5-[6-[(4-methoxyphenyl)methoxy]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]-2,4-dimethyl-1,3-thiazole (PubChem CID 58282622) has the molecular formula C21H17F3N4O2S2 and a molecular weight of 478.52 g/mol. Its IUPAC name is 5-[6-[(4-methoxyphenyl)methoxy]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]-2,4-dimethyl-1,3-thiazole.

Molecular Properties

Compound Name5-[6-[(4-methoxyphenyl)methoxy]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]-2,4-dimethyl-1,3-thiazole
PubChem CID58282622
Molecular FormulaC21H17F3N4O2S2
Molecular Weight478.52 g/mol
Exact Mass478.07
IUPAC Name5-[6-[(4-methoxyphenyl)methoxy]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]-2,4-dimethyl-1,3-thiazole
SMILESCOc1ccc(COc2cc(-c3sc(C)nc3C)nc(-c3nc(C(F)(F)F)cs3)n2)cc1
InChIInChI=1S/C21H17F3N4O2S2/c1-11-18(32-12(2)25-11)15-8-17(30-9-13-4-6-14(29-3)7-5-13)28-19(26-15)20-27-16(10-31-20)21(22,23)24/h4-8,10H,9H2,1-3H3
InChIKeyLTWPVBKDIHNBIQ-UHFFFAOYSA-N
XLogP5.95
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(4-methoxyphenyl)methoxy]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]-2,4-dimethyl-1,3-thiazole?
The IUPAC name of 5-[6-[(4-methoxyphenyl)methoxy]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]-2,4-dimethyl-1,3-thiazole (CID 58282622) is 5-[6-[(4-methoxyphenyl)methoxy]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]-2,4-dimethyl-1,3-thiazole.
What is the SMILES notation for 5-[6-[(4-methoxyphenyl)methoxy]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]-2,4-dimethyl-1,3-thiazole?
The canonical SMILES for 5-[6-[(4-methoxyphenyl)methoxy]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]-2,4-dimethyl-1,3-thiazole is COc1ccc(COc2cc(-c3sc(C)nc3C)nc(-c3nc(C(F)(F)F)cs3)n2)cc1.
What is the InChIKey of 5-[6-[(4-methoxyphenyl)methoxy]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]-2,4-dimethyl-1,3-thiazole?
The InChIKey is LTWPVBKDIHNBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2S2/c1-11-18(32-12(2)25-11)15-8-17(30-9-13-4-6-14(29-3)7-5-13)28-19(26-15)20-27-16(10-31-20)21(22,23)24/h4-8,10H,9H2,1-3H3.
What are the key properties of 5-[6-[(4-methoxyphenyl)methoxy]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]-2,4-dimethyl-1,3-thiazole?
5-[6-[(4-methoxyphenyl)methoxy]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]-2,4-dimethyl-1,3-thiazole has a molecular weight of 478.52 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(4-methoxyphenyl)methoxy]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]-2,4-dimethyl-1,3-thiazole is sourced from PubChem (CID 58282622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).