1-(2-methylpyrimidin-4-yl)pent-4-yn-1-one

C10H10N2O — CID 115529727

IUPAC1-(2-methylpyrimidin-4-yl)pent-4-yn-1-one
SMILESC#CCCC(=O)c1ccnc(C)n1
InChIInChI=1S/C10H10N2O/c1-3-4-5-10(13)9-6-7-11-8(2)12-9/h1,6-7H,4-5H2,2H3
InChIKeyKTIBVRCAXQVXHH-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.38
Rot. Bonds3

About 1-(2-methylpyrimidin-4-yl)pent-4-yn-1-one

1-(2-methylpyrimidin-4-yl)pent-4-yn-1-one (PubChem CID 115529727) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is 1-(2-methylpyrimidin-4-yl)pent-4-yn-1-one.

Molecular Properties

Compound Name1-(2-methylpyrimidin-4-yl)pent-4-yn-1-one
PubChem CID115529727
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Name1-(2-methylpyrimidin-4-yl)pent-4-yn-1-one
SMILESC#CCCC(=O)c1ccnc(C)n1
InChIInChI=1S/C10H10N2O/c1-3-4-5-10(13)9-6-7-11-8(2)12-9/h1,6-7H,4-5H2,2H3
InChIKeyKTIBVRCAXQVXHH-UHFFFAOYSA-N
XLogP1.38
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.38
H-Bond Donors ≤ 50
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-methylpyrimidin-4-yl)pent-4-yn-1-one?
The IUPAC name of 1-(2-methylpyrimidin-4-yl)pent-4-yn-1-one (CID 115529727) is 1-(2-methylpyrimidin-4-yl)pent-4-yn-1-one.
What is the SMILES notation for 1-(2-methylpyrimidin-4-yl)pent-4-yn-1-one?
The canonical SMILES for 1-(2-methylpyrimidin-4-yl)pent-4-yn-1-one is C#CCCC(=O)c1ccnc(C)n1.
What is the InChIKey of 1-(2-methylpyrimidin-4-yl)pent-4-yn-1-one?
The InChIKey is KTIBVRCAXQVXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O/c1-3-4-5-10(13)9-6-7-11-8(2)12-9/h1,6-7H,4-5H2,2H3.
What are the key properties of 1-(2-methylpyrimidin-4-yl)pent-4-yn-1-one?
1-(2-methylpyrimidin-4-yl)pent-4-yn-1-one has a molecular weight of 174.20 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpyrimidin-4-yl)pent-4-yn-1-one is sourced from PubChem (CID 115529727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).