5-[1-methoxy-2,2-dimethyl-1-[5-[5-(trifluoromethoxy)-2-pyridinyl]-2-pyridinyl]propyl]pyrimidine

C21H21F3N4O2 — CID 118443806

IUPAC5-[1-methoxy-2,2-dimethyl-1-[5-[5-(trifluoromethoxy)-2-pyridinyl]-2-pyridinyl]propyl]pyrimidine
SMILESCOC(c1cncnc1)(c1ccc(-c2ccc(OC(F)(F)F)cn2)cn1)C(C)(C)C
InChIInChI=1S/C21H21F3N4O2/c1-19(2,3)20(29-4,15-10-25-13-26-11-15)18-8-5-14(9-28-18)17-7-6-16(12-27-17)30-21(22,23)24/h5-13H,1-4H3
InChIKeyKHFTZZZPLGJXDR-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.77
Rot. Bonds5

About 5-[1-methoxy-2,2-dimethyl-1-[5-[5-(trifluoromethoxy)-2-pyridinyl]-2-pyridinyl]propyl]pyrimidine

5-[1-methoxy-2,2-dimethyl-1-[5-[5-(trifluoromethoxy)-2-pyridinyl]-2-pyridinyl]propyl]pyrimidine (PubChem CID 118443806) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 5-[1-methoxy-2,2-dimethyl-1-[5-[5-(trifluoromethoxy)-2-pyridinyl]-2-pyridinyl]propyl]pyrimidine.

Molecular Properties

Compound Name5-[1-methoxy-2,2-dimethyl-1-[5-[5-(trifluoromethoxy)-2-pyridinyl]-2-pyridinyl]propyl]pyrimidine
PubChem CID118443806
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name5-[1-methoxy-2,2-dimethyl-1-[5-[5-(trifluoromethoxy)-2-pyridinyl]-2-pyridinyl]propyl]pyrimidine
SMILESCOC(c1cncnc1)(c1ccc(-c2ccc(OC(F)(F)F)cn2)cn1)C(C)(C)C
InChIInChI=1S/C21H21F3N4O2/c1-19(2,3)20(29-4,15-10-25-13-26-11-15)18-8-5-14(9-28-18)17-7-6-16(12-27-17)30-21(22,23)24/h5-13H,1-4H3
InChIKeyKHFTZZZPLGJXDR-UHFFFAOYSA-N
XLogP4.77
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-methoxy-2,2-dimethyl-1-[5-[5-(trifluoromethoxy)-2-pyridinyl]-2-pyridinyl]propyl]pyrimidine?
The IUPAC name of 5-[1-methoxy-2,2-dimethyl-1-[5-[5-(trifluoromethoxy)-2-pyridinyl]-2-pyridinyl]propyl]pyrimidine (CID 118443806) is 5-[1-methoxy-2,2-dimethyl-1-[5-[5-(trifluoromethoxy)-2-pyridinyl]-2-pyridinyl]propyl]pyrimidine.
What is the SMILES notation for 5-[1-methoxy-2,2-dimethyl-1-[5-[5-(trifluoromethoxy)-2-pyridinyl]-2-pyridinyl]propyl]pyrimidine?
The canonical SMILES for 5-[1-methoxy-2,2-dimethyl-1-[5-[5-(trifluoromethoxy)-2-pyridinyl]-2-pyridinyl]propyl]pyrimidine is COC(c1cncnc1)(c1ccc(-c2ccc(OC(F)(F)F)cn2)cn1)C(C)(C)C.
What is the InChIKey of 5-[1-methoxy-2,2-dimethyl-1-[5-[5-(trifluoromethoxy)-2-pyridinyl]-2-pyridinyl]propyl]pyrimidine?
The InChIKey is KHFTZZZPLGJXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-19(2,3)20(29-4,15-10-25-13-26-11-15)18-8-5-14(9-28-18)17-7-6-16(12-27-17)30-21(22,23)24/h5-13H,1-4H3.
What are the key properties of 5-[1-methoxy-2,2-dimethyl-1-[5-[5-(trifluoromethoxy)-2-pyridinyl]-2-pyridinyl]propyl]pyrimidine?
5-[1-methoxy-2,2-dimethyl-1-[5-[5-(trifluoromethoxy)-2-pyridinyl]-2-pyridinyl]propyl]pyrimidine has a molecular weight of 418.42 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-methoxy-2,2-dimethyl-1-[5-[5-(trifluoromethoxy)-2-pyridinyl]-2-pyridinyl]propyl]pyrimidine is sourced from PubChem (CID 118443806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).