2,2-dimethyl-1-pyrimidin-5-yl-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-ol

C21H20F3N3O — CID 118443408

IUPAC2,2-dimethyl-1-pyrimidin-5-yl-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-ol
SMILESCC(C)(C)C(O)(c1ccc(-c2ccc(C(F)(F)F)nc2)cc1)c1cncnc1
InChIInChI=1S/C21H20F3N3O/c1-19(2,3)20(28,17-11-25-13-26-12-17)16-7-4-14(5-8-16)15-6-9-18(27-10-15)21(22,23)24/h4-13,28H,1-3H3
InChIKeyAJPFEMMNNRQGHA-UHFFFAOYSA-N
MW387.41 g/mol
LogP4.84
Rot. Bonds3

About 2,2-dimethyl-1-pyrimidin-5-yl-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-ol

2,2-dimethyl-1-pyrimidin-5-yl-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-ol (PubChem CID 118443408) has the molecular formula C21H20F3N3O and a molecular weight of 387.41 g/mol. Its IUPAC name is 2,2-dimethyl-1-pyrimidin-5-yl-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-1-pyrimidin-5-yl-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-ol
PubChem CID118443408
Molecular FormulaC21H20F3N3O
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name2,2-dimethyl-1-pyrimidin-5-yl-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-ol
SMILESCC(C)(C)C(O)(c1ccc(-c2ccc(C(F)(F)F)nc2)cc1)c1cncnc1
InChIInChI=1S/C21H20F3N3O/c1-19(2,3)20(28,17-11-25-13-26-12-17)16-7-4-14(5-8-16)15-6-9-18(27-10-15)21(22,23)24/h4-13,28H,1-3H3
InChIKeyAJPFEMMNNRQGHA-UHFFFAOYSA-N
XLogP4.84
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-pyrimidin-5-yl-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-ol?
The IUPAC name of 2,2-dimethyl-1-pyrimidin-5-yl-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-ol (CID 118443408) is 2,2-dimethyl-1-pyrimidin-5-yl-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-ol.
What is the SMILES notation for 2,2-dimethyl-1-pyrimidin-5-yl-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-ol?
The canonical SMILES for 2,2-dimethyl-1-pyrimidin-5-yl-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-ol is CC(C)(C)C(O)(c1ccc(-c2ccc(C(F)(F)F)nc2)cc1)c1cncnc1.
What is the InChIKey of 2,2-dimethyl-1-pyrimidin-5-yl-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-ol?
The InChIKey is AJPFEMMNNRQGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O/c1-19(2,3)20(28,17-11-25-13-26-12-17)16-7-4-14(5-8-16)15-6-9-18(27-10-15)21(22,23)24/h4-13,28H,1-3H3.
What are the key properties of 2,2-dimethyl-1-pyrimidin-5-yl-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-ol?
2,2-dimethyl-1-pyrimidin-5-yl-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-ol has a molecular weight of 387.41 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-pyrimidin-5-yl-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-ol is sourced from PubChem (CID 118443408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).