4-methyl-2-(prop-2-enoxymethyl)-1H-pyrimidin-6-one

C9H12N2O2 — CID 178102913

IUPAC4-methyl-2-(prop-2-enoxymethyl)-1H-pyrimidin-6-one
SMILESC=CCOCc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C9H12N2O2/c1-3-4-13-6-8-10-7(2)5-9(12)11-8/h3,5H,1,4,6H2,2H3,(H,10,11,12)
InChIKeyFPKGDCWIYFWDNH-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.78
Rot. Bonds4

About 4-methyl-2-(prop-2-enoxymethyl)-1H-pyrimidin-6-one

4-methyl-2-(prop-2-enoxymethyl)-1H-pyrimidin-6-one (PubChem CID 178102913) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 4-methyl-2-(prop-2-enoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-(prop-2-enoxymethyl)-1H-pyrimidin-6-one
PubChem CID178102913
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name4-methyl-2-(prop-2-enoxymethyl)-1H-pyrimidin-6-one
SMILESC=CCOCc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C9H12N2O2/c1-3-4-13-6-8-10-7(2)5-9(12)11-8/h3,5H,1,4,6H2,2H3,(H,10,11,12)
InChIKeyFPKGDCWIYFWDNH-UHFFFAOYSA-N
XLogP0.78
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-6-(methoxymethyl)pyrimidin-4(3H)-one
CID 135631206
2-Isopropyl-6-(methoxymethyl)pyrimidin-4(3H)-one
CID 135506238
2,6-Bis(methoxymethyl)-4(3H)-pyrimidinone
CID 135800645
4-Hydroxy-6-methoxymethyl-2-methylpyrimidine
CID 135498454
5-iodo-2,4-bis(methoxymethyl)-1H-pyrimidin-6-one
CID 136256814
2-(ethoxymethyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136228748
5-fluoro-4-methyl-2-(propoxymethyl)-1H-pyrimidin-6-one
CID 136228867
2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136842435
4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842436
4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890402
4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890403
4-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890417

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(prop-2-enoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-(prop-2-enoxymethyl)-1H-pyrimidin-6-one (CID 178102913) is 4-methyl-2-(prop-2-enoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-(prop-2-enoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-(prop-2-enoxymethyl)-1H-pyrimidin-6-one is C=CCOCc1nc(C)cc(=O)[nH]1.
What is the InChIKey of 4-methyl-2-(prop-2-enoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is FPKGDCWIYFWDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-4-13-6-8-10-7(2)5-9(12)11-8/h3,5H,1,4,6H2,2H3,(H,10,11,12).
What are the key properties of 4-methyl-2-(prop-2-enoxymethyl)-1H-pyrimidin-6-one?
4-methyl-2-(prop-2-enoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 180.21 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(prop-2-enoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 178102913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).