1-[4-(hydroxymethyl)pyrimidin-5-yl]-2,2-dimethyl-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol

C22H23F3N4O3 — CID 118443816

IUPAC1-[4-(hydroxymethyl)pyrimidin-5-yl]-2,2-dimethyl-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol
SMILESCC(C)(C)C(O)(c1ccc(-c2ccc(OCC(F)(F)F)cn2)cn1)c1cncnc1CO
InChIInChI=1S/C22H23F3N4O3/c1-20(2,3)22(31,16-10-26-13-29-18(16)11-30)19-7-4-14(8-28-19)17-6-5-15(9-27-17)32-12-21(23,24)25/h4-10,13,30-31H,11-12H2,1-3H3
InChIKeyIZLSKNKYMYUBAS-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.65
Rot. Bonds6

About 1-[4-(hydroxymethyl)pyrimidin-5-yl]-2,2-dimethyl-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol

1-[4-(hydroxymethyl)pyrimidin-5-yl]-2,2-dimethyl-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol (PubChem CID 118443816) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)pyrimidin-5-yl]-2,2-dimethyl-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)pyrimidin-5-yl]-2,2-dimethyl-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol
PubChem CID118443816
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC Name1-[4-(hydroxymethyl)pyrimidin-5-yl]-2,2-dimethyl-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol
SMILESCC(C)(C)C(O)(c1ccc(-c2ccc(OCC(F)(F)F)cn2)cn1)c1cncnc1CO
InChIInChI=1S/C22H23F3N4O3/c1-20(2,3)22(31,16-10-26-13-29-18(16)11-30)19-7-4-14(8-28-19)17-6-5-15(9-27-17)32-12-21(23,24)25/h4-10,13,30-31H,11-12H2,1-3H3
InChIKeyIZLSKNKYMYUBAS-UHFFFAOYSA-N
XLogP3.65
TPSA101.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)pyrimidin-5-yl]-2,2-dimethyl-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol?
The IUPAC name of 1-[4-(hydroxymethyl)pyrimidin-5-yl]-2,2-dimethyl-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol (CID 118443816) is 1-[4-(hydroxymethyl)pyrimidin-5-yl]-2,2-dimethyl-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol.
What is the SMILES notation for 1-[4-(hydroxymethyl)pyrimidin-5-yl]-2,2-dimethyl-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol?
The canonical SMILES for 1-[4-(hydroxymethyl)pyrimidin-5-yl]-2,2-dimethyl-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol is CC(C)(C)C(O)(c1ccc(-c2ccc(OCC(F)(F)F)cn2)cn1)c1cncnc1CO.
What is the InChIKey of 1-[4-(hydroxymethyl)pyrimidin-5-yl]-2,2-dimethyl-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol?
The InChIKey is IZLSKNKYMYUBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c1-20(2,3)22(31,16-10-26-13-29-18(16)11-30)19-7-4-14(8-28-19)17-6-5-15(9-27-17)32-12-21(23,24)25/h4-10,13,30-31H,11-12H2,1-3H3.
What are the key properties of 1-[4-(hydroxymethyl)pyrimidin-5-yl]-2,2-dimethyl-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol?
1-[4-(hydroxymethyl)pyrimidin-5-yl]-2,2-dimethyl-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol has a molecular weight of 448.45 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)pyrimidin-5-yl]-2,2-dimethyl-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol is sourced from PubChem (CID 118443816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).