1-[2-(3,3-dimethylbut-1-ynyl)pyrimidin-5-yl]-2-methylpropan-1-ol

C14H20N2O — CID 24947465

IUPAC1-[2-(3,3-dimethylbut-1-ynyl)pyrimidin-5-yl]-2-methylpropan-1-ol
SMILESCC(C)C(O)c1cnc(C#CC(C)(C)C)nc1
InChIInChI=1S/C14H20N2O/c1-10(2)13(17)11-8-15-12(16-9-11)6-7-14(3,4)5/h8-10,13,17H,1-5H3
InChIKeyYTRPJBUCFQLYHU-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.56
Rot. Bonds2

About 1-[2-(3,3-dimethylbut-1-ynyl)pyrimidin-5-yl]-2-methylpropan-1-ol

1-[2-(3,3-dimethylbut-1-ynyl)pyrimidin-5-yl]-2-methylpropan-1-ol (PubChem CID 24947465) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 1-[2-(3,3-dimethylbut-1-ynyl)pyrimidin-5-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name1-[2-(3,3-dimethylbut-1-ynyl)pyrimidin-5-yl]-2-methylpropan-1-ol
PubChem CID24947465
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name1-[2-(3,3-dimethylbut-1-ynyl)pyrimidin-5-yl]-2-methylpropan-1-ol
SMILESCC(C)C(O)c1cnc(C#CC(C)(C)C)nc1
InChIInChI=1S/C14H20N2O/c1-10(2)13(17)11-8-15-12(16-9-11)6-7-14(3,4)5/h8-10,13,17H,1-5H3
InChIKeyYTRPJBUCFQLYHU-UHFFFAOYSA-N
XLogP2.56
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-dimethylbut-1-ynyl)pyrimidin-5-yl]-2-methylpropan-1-ol?
The IUPAC name of 1-[2-(3,3-dimethylbut-1-ynyl)pyrimidin-5-yl]-2-methylpropan-1-ol (CID 24947465) is 1-[2-(3,3-dimethylbut-1-ynyl)pyrimidin-5-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 1-[2-(3,3-dimethylbut-1-ynyl)pyrimidin-5-yl]-2-methylpropan-1-ol?
The canonical SMILES for 1-[2-(3,3-dimethylbut-1-ynyl)pyrimidin-5-yl]-2-methylpropan-1-ol is CC(C)C(O)c1cnc(C#CC(C)(C)C)nc1.
What is the InChIKey of 1-[2-(3,3-dimethylbut-1-ynyl)pyrimidin-5-yl]-2-methylpropan-1-ol?
The InChIKey is YTRPJBUCFQLYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-10(2)13(17)11-8-15-12(16-9-11)6-7-14(3,4)5/h8-10,13,17H,1-5H3.
What are the key properties of 1-[2-(3,3-dimethylbut-1-ynyl)pyrimidin-5-yl]-2-methylpropan-1-ol?
1-[2-(3,3-dimethylbut-1-ynyl)pyrimidin-5-yl]-2-methylpropan-1-ol has a molecular weight of 232.33 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-dimethylbut-1-ynyl)pyrimidin-5-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 24947465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).