4-(6-methyl-2-phenylpyrimidin-4-yl)but-3-yn-2-ol

C15H14N2O — CID 15933908

IUPAC4-(6-methyl-2-phenylpyrimidin-4-yl)but-3-yn-2-ol
SMILESCc1cc(C#CC(C)O)nc(-c2ccccc2)n1
InChIInChI=1S/C15H14N2O/c1-11-10-14(9-8-12(2)18)17-15(16-11)13-6-4-3-5-7-13/h3-7,10,12,18H,1-2H3
InChIKeyYBZCRPGAVLCFON-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.18
Rot. Bonds1

About 4-(6-methyl-2-phenylpyrimidin-4-yl)but-3-yn-2-ol

4-(6-methyl-2-phenylpyrimidin-4-yl)but-3-yn-2-ol (PubChem CID 15933908) has the molecular formula C15H14N2O and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-(6-methyl-2-phenylpyrimidin-4-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name4-(6-methyl-2-phenylpyrimidin-4-yl)but-3-yn-2-ol
PubChem CID15933908
Molecular FormulaC15H14N2O
Molecular Weight238.29 g/mol
Exact Mass238.11
IUPAC Name4-(6-methyl-2-phenylpyrimidin-4-yl)but-3-yn-2-ol
SMILESCc1cc(C#CC(C)O)nc(-c2ccccc2)n1
InChIInChI=1S/C15H14N2O/c1-11-10-14(9-8-12(2)18)17-15(16-11)13-6-4-3-5-7-13/h3-7,10,12,18H,1-2H3
InChIKeyYBZCRPGAVLCFON-UHFFFAOYSA-N
XLogP2.18
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.18
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 4-(6-methyl-2-phenylpyrimidin-4-yl)but-3-yn-2-ol?
The IUPAC name of 4-(6-methyl-2-phenylpyrimidin-4-yl)but-3-yn-2-ol (CID 15933908) is 4-(6-methyl-2-phenylpyrimidin-4-yl)but-3-yn-2-ol.
What is the SMILES notation for 4-(6-methyl-2-phenylpyrimidin-4-yl)but-3-yn-2-ol?
The canonical SMILES for 4-(6-methyl-2-phenylpyrimidin-4-yl)but-3-yn-2-ol is Cc1cc(C#CC(C)O)nc(-c2ccccc2)n1.
What is the InChIKey of 4-(6-methyl-2-phenylpyrimidin-4-yl)but-3-yn-2-ol?
The InChIKey is YBZCRPGAVLCFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O/c1-11-10-14(9-8-12(2)18)17-15(16-11)13-6-4-3-5-7-13/h3-7,10,12,18H,1-2H3.
What are the key properties of 4-(6-methyl-2-phenylpyrimidin-4-yl)but-3-yn-2-ol?
4-(6-methyl-2-phenylpyrimidin-4-yl)but-3-yn-2-ol has a molecular weight of 238.29 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-2-phenylpyrimidin-4-yl)but-3-yn-2-ol is sourced from PubChem (CID 15933908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).