3-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol

C21H21N5O — CID 118753245

IUPAC3-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol
SMILESCCc1nc(N)nc(N)c1C#CC(C)c1cc(O)cc(-c2ccncc2)c1
InChIInChI=1S/C21H21N5O/c1-3-19-18(20(22)26-21(23)25-19)5-4-13(2)15-10-16(12-17(27)11-15)14-6-8-24-9-7-14/h6-13,27H,3H2,1-2H3,(H4,22,23,25,26)
InChIKeyIXIFWIBCVJFBNR-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.13
Rot. Bonds3

About 3-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol

3-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol (PubChem CID 118753245) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol.

Molecular Properties

Compound Name3-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol
PubChem CID118753245
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name3-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol
SMILESCCc1nc(N)nc(N)c1C#CC(C)c1cc(O)cc(-c2ccncc2)c1
InChIInChI=1S/C21H21N5O/c1-3-19-18(20(22)26-21(23)25-19)5-4-13(2)15-10-16(12-17(27)11-15)14-6-8-24-9-7-14/h6-13,27H,3H2,1-2H3,(H4,22,23,25,26)
InChIKeyIXIFWIBCVJFBNR-UHFFFAOYSA-N
XLogP3.13
TPSA110.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol?
The IUPAC name of 3-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol (CID 118753245) is 3-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol.
What is the SMILES notation for 3-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol?
The canonical SMILES for 3-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol is CCc1nc(N)nc(N)c1C#CC(C)c1cc(O)cc(-c2ccncc2)c1.
What is the InChIKey of 3-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol?
The InChIKey is IXIFWIBCVJFBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-3-19-18(20(22)26-21(23)25-19)5-4-13(2)15-10-16(12-17(27)11-15)14-6-8-24-9-7-14/h6-13,27H,3H2,1-2H3,(H4,22,23,25,26).
What are the key properties of 3-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol?
3-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol has a molecular weight of 359.43 g/mol, XLogP of 3.13, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol is sourced from PubChem (CID 118753245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).