2-methyl-9-(2-propan-2-ylpyrimidin-5-yl)non-8-yn-3-one

C17H24N2O — CID 172514808

IUPAC2-methyl-9-(2-propan-2-ylpyrimidin-5-yl)non-8-yn-3-one
SMILESCC(C)C(=O)CCCCC#Cc1cnc(C(C)C)nc1
InChIInChI=1S/C17H24N2O/c1-13(2)16(20)10-8-6-5-7-9-15-11-18-17(14(3)4)19-12-15/h11-14H,5-6,8,10H2,1-4H3
InChIKeyGBIDSYUKJKVGHL-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.74
Rot. Bonds6

About 2-methyl-9-(2-propan-2-ylpyrimidin-5-yl)non-8-yn-3-one

2-methyl-9-(2-propan-2-ylpyrimidin-5-yl)non-8-yn-3-one (PubChem CID 172514808) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-methyl-9-(2-propan-2-ylpyrimidin-5-yl)non-8-yn-3-one.

Molecular Properties

Compound Name2-methyl-9-(2-propan-2-ylpyrimidin-5-yl)non-8-yn-3-one
PubChem CID172514808
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name2-methyl-9-(2-propan-2-ylpyrimidin-5-yl)non-8-yn-3-one
SMILESCC(C)C(=O)CCCCC#Cc1cnc(C(C)C)nc1
InChIInChI=1S/C17H24N2O/c1-13(2)16(20)10-8-6-5-7-9-15-11-18-17(14(3)4)19-12-15/h11-14H,5-6,8,10H2,1-4H3
InChIKeyGBIDSYUKJKVGHL-UHFFFAOYSA-N
XLogP3.74
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-9-(2-propan-2-ylpyrimidin-5-yl)non-8-yn-3-one?
The IUPAC name of 2-methyl-9-(2-propan-2-ylpyrimidin-5-yl)non-8-yn-3-one (CID 172514808) is 2-methyl-9-(2-propan-2-ylpyrimidin-5-yl)non-8-yn-3-one.
What is the SMILES notation for 2-methyl-9-(2-propan-2-ylpyrimidin-5-yl)non-8-yn-3-one?
The canonical SMILES for 2-methyl-9-(2-propan-2-ylpyrimidin-5-yl)non-8-yn-3-one is CC(C)C(=O)CCCCC#Cc1cnc(C(C)C)nc1.
What is the InChIKey of 2-methyl-9-(2-propan-2-ylpyrimidin-5-yl)non-8-yn-3-one?
The InChIKey is GBIDSYUKJKVGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-13(2)16(20)10-8-6-5-7-9-15-11-18-17(14(3)4)19-12-15/h11-14H,5-6,8,10H2,1-4H3.
What are the key properties of 2-methyl-9-(2-propan-2-ylpyrimidin-5-yl)non-8-yn-3-one?
2-methyl-9-(2-propan-2-ylpyrimidin-5-yl)non-8-yn-3-one has a molecular weight of 272.39 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-(2-propan-2-ylpyrimidin-5-yl)non-8-yn-3-one is sourced from PubChem (CID 172514808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).