1-[5-(4-chlorophenyl)-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol

C20H20ClN3O — CID 118443721

IUPAC1-[5-(4-chlorophenyl)-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol
SMILESCC(C)(C)C(O)(c1cncnc1)c1ccc(-c2ccc(Cl)cc2)cn1
InChIInChI=1S/C20H20ClN3O/c1-19(2,3)20(25,16-11-22-13-23-12-16)18-9-6-15(10-24-18)14-4-7-17(21)8-5-14/h4-13,25H,1-3H3
InChIKeyAYTTWKNDAHDECP-UHFFFAOYSA-N
MW353.85 g/mol
LogP4.47
Rot. Bonds3

About 1-[5-(4-chlorophenyl)-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol

1-[5-(4-chlorophenyl)-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol (PubChem CID 118443721) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol
PubChem CID118443721
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name1-[5-(4-chlorophenyl)-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol
SMILESCC(C)(C)C(O)(c1cncnc1)c1ccc(-c2ccc(Cl)cc2)cn1
InChIInChI=1S/C20H20ClN3O/c1-19(2,3)20(25,16-11-22-13-23-12-16)18-9-6-15(10-24-18)14-4-7-17(21)8-5-14/h4-13,25H,1-3H3
InChIKeyAYTTWKNDAHDECP-UHFFFAOYSA-N
XLogP4.47
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol?
The IUPAC name of 1-[5-(4-chlorophenyl)-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol (CID 118443721) is 1-[5-(4-chlorophenyl)-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol?
The canonical SMILES for 1-[5-(4-chlorophenyl)-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol is CC(C)(C)C(O)(c1cncnc1)c1ccc(-c2ccc(Cl)cc2)cn1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol?
The InChIKey is AYTTWKNDAHDECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O/c1-19(2,3)20(25,16-11-22-13-23-12-16)18-9-6-15(10-24-18)14-4-7-17(21)8-5-14/h4-13,25H,1-3H3.
What are the key properties of 1-[5-(4-chlorophenyl)-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol?
1-[5-(4-chlorophenyl)-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol has a molecular weight of 353.85 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol is sourced from PubChem (CID 118443721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).