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

C21H21F3N4O3 — CID 118443830

IUPAC1-[4-(hydroxymethyl)pyrimidin-5-yl]-2,2-dimethyl-1-[5-[5-(trifluoromethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol
SMILESCC(C)(C)C(O)(c1ccc(-c2ccc(OC(F)(F)F)cn2)cn1)c1cncnc1CO
InChIInChI=1S/C21H21F3N4O3/c1-19(2,3)20(30,15-10-25-12-28-17(15)11-29)18-7-4-13(8-27-18)16-6-5-14(9-26-16)31-21(22,23)24/h4-10,12,29-30H,11H2,1-3H3
InChIKeyCGODWKLSHGAARW-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.61
Rot. Bonds5

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

1-[4-(hydroxymethyl)pyrimidin-5-yl]-2,2-dimethyl-1-[5-[5-(trifluoromethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol (PubChem CID 118443830) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)pyrimidin-5-yl]-2,2-dimethyl-1-[5-[5-(trifluoromethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)pyrimidin-5-yl]-2,2-dimethyl-1-[5-[5-(trifluoromethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol
PubChem CID118443830
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Name1-[4-(hydroxymethyl)pyrimidin-5-yl]-2,2-dimethyl-1-[5-[5-(trifluoromethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol
SMILESCC(C)(C)C(O)(c1ccc(-c2ccc(OC(F)(F)F)cn2)cn1)c1cncnc1CO
InChIInChI=1S/C21H21F3N4O3/c1-19(2,3)20(30,15-10-25-12-28-17(15)11-29)18-7-4-13(8-27-18)16-6-5-14(9-26-16)31-21(22,23)24/h4-10,12,29-30H,11H2,1-3H3
InChIKeyCGODWKLSHGAARW-UHFFFAOYSA-N
XLogP3.61
TPSA101.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.61
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-(trifluoromethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol?
The IUPAC name of 1-[4-(hydroxymethyl)pyrimidin-5-yl]-2,2-dimethyl-1-[5-[5-(trifluoromethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol (CID 118443830) is 1-[4-(hydroxymethyl)pyrimidin-5-yl]-2,2-dimethyl-1-[5-[5-(trifluoromethoxy)-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-(trifluoromethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol?
The canonical SMILES for 1-[4-(hydroxymethyl)pyrimidin-5-yl]-2,2-dimethyl-1-[5-[5-(trifluoromethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol is CC(C)(C)C(O)(c1ccc(-c2ccc(OC(F)(F)F)cn2)cn1)c1cncnc1CO.
What is the InChIKey of 1-[4-(hydroxymethyl)pyrimidin-5-yl]-2,2-dimethyl-1-[5-[5-(trifluoromethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol?
The InChIKey is CGODWKLSHGAARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-19(2,3)20(30,15-10-25-12-28-17(15)11-29)18-7-4-13(8-27-18)16-6-5-14(9-26-16)31-21(22,23)24/h4-10,12,29-30H,11H2,1-3H3.
What are the key properties of 1-[4-(hydroxymethyl)pyrimidin-5-yl]-2,2-dimethyl-1-[5-[5-(trifluoromethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol?
1-[4-(hydroxymethyl)pyrimidin-5-yl]-2,2-dimethyl-1-[5-[5-(trifluoromethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol has a molecular weight of 434.42 g/mol, XLogP of 3.61, 5 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-(trifluoromethoxy)-2-pyridinyl]-2-pyridinyl]propan-1-ol is sourced from PubChem (CID 118443830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).