2-methyl-1-pyrimidin-4-ylprop-2-en-1-one

C8H8N2O — CID 79189821

IUPAC2-methyl-1-pyrimidin-4-ylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccncn1
InChIInChI=1S/C8H8N2O/c1-6(2)8(11)7-3-4-9-5-10-7/h3-5H,1H2,2H3
InChIKeyADVXGGOCPYASBA-UHFFFAOYSA-N
MW148.16 g/mol
LogP1.24
Rot. Bonds2

About 2-methyl-1-pyrimidin-4-ylprop-2-en-1-one

2-methyl-1-pyrimidin-4-ylprop-2-en-1-one (PubChem CID 79189821) has the molecular formula C8H8N2O and a molecular weight of 148.16 g/mol. Its IUPAC name is 2-methyl-1-pyrimidin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-pyrimidin-4-ylprop-2-en-1-one
PubChem CID79189821
Molecular FormulaC8H8N2O
Molecular Weight148.16 g/mol
Exact Mass148.06
IUPAC Name2-methyl-1-pyrimidin-4-ylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccncn1
InChIInChI=1S/C8H8N2O/c1-6(2)8(11)7-3-4-9-5-10-7/h3-5H,1H2,2H3
InChIKeyADVXGGOCPYASBA-UHFFFAOYSA-N
XLogP1.24
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-pyrimidin-4-ylprop-2-en-1-one?
The IUPAC name of 2-methyl-1-pyrimidin-4-ylprop-2-en-1-one (CID 79189821) is 2-methyl-1-pyrimidin-4-ylprop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-pyrimidin-4-ylprop-2-en-1-one?
The canonical SMILES for 2-methyl-1-pyrimidin-4-ylprop-2-en-1-one is C=C(C)C(=O)c1ccncn1.
What is the InChIKey of 2-methyl-1-pyrimidin-4-ylprop-2-en-1-one?
The InChIKey is ADVXGGOCPYASBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O/c1-6(2)8(11)7-3-4-9-5-10-7/h3-5H,1H2,2H3.
What are the key properties of 2-methyl-1-pyrimidin-4-ylprop-2-en-1-one?
2-methyl-1-pyrimidin-4-ylprop-2-en-1-one has a molecular weight of 148.16 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-pyrimidin-4-ylprop-2-en-1-one is sourced from PubChem (CID 79189821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).