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

C20H19N5O — CID 118752996

IUPAC3-[4-(2,4-diamino-6-methylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol
SMILESCc1nc(N)nc(N)c1C#CC(C)c1cc(O)cc(-c2ccncc2)c1
InChIInChI=1S/C20H19N5O/c1-12(3-4-18-13(2)24-20(22)25-19(18)21)15-9-16(11-17(26)10-15)14-5-7-23-8-6-14/h5-12,26H,1-2H3,(H4,21,22,24,25)
InChIKeyLICWGHPXONKZMR-UHFFFAOYSA-N
MW345.41 g/mol
LogP2.87
Rot. Bonds2

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

3-[4-(2,4-diamino-6-methylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol (PubChem CID 118752996) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is 3-[4-(2,4-diamino-6-methylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol.

Molecular Properties

Compound Name3-[4-(2,4-diamino-6-methylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol
PubChem CID118752996
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name3-[4-(2,4-diamino-6-methylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol
SMILESCc1nc(N)nc(N)c1C#CC(C)c1cc(O)cc(-c2ccncc2)c1
InChIInChI=1S/C20H19N5O/c1-12(3-4-18-13(2)24-20(22)25-19(18)21)15-9-16(11-17(26)10-15)14-5-7-23-8-6-14/h5-12,26H,1-2H3,(H4,21,22,24,25)
InChIKeyLICWGHPXONKZMR-UHFFFAOYSA-N
XLogP2.87
TPSA110.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 52.87
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-methylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol?
The IUPAC name of 3-[4-(2,4-diamino-6-methylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol (CID 118752996) is 3-[4-(2,4-diamino-6-methylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol.
What is the SMILES notation for 3-[4-(2,4-diamino-6-methylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol?
The canonical SMILES for 3-[4-(2,4-diamino-6-methylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol is Cc1nc(N)nc(N)c1C#CC(C)c1cc(O)cc(-c2ccncc2)c1.
What is the InChIKey of 3-[4-(2,4-diamino-6-methylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol?
The InChIKey is LICWGHPXONKZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c1-12(3-4-18-13(2)24-20(22)25-19(18)21)15-9-16(11-17(26)10-15)14-5-7-23-8-6-14/h5-12,26H,1-2H3,(H4,21,22,24,25).
What are the key properties of 3-[4-(2,4-diamino-6-methylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol?
3-[4-(2,4-diamino-6-methylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol has a molecular weight of 345.41 g/mol, XLogP of 2.87, 2 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-methylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol is sourced from PubChem (CID 118752996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).