2-methoxy-2-phenyl-1-pyrimidin-4-ylethanone

C13H12N2O2 — CID 70979027

IUPAC2-methoxy-2-phenyl-1-pyrimidin-4-ylethanone
SMILESCOC(C(=O)c1ccncn1)c1ccccc1
InChIInChI=1S/C13H12N2O2/c1-17-13(10-5-3-2-4-6-10)12(16)11-7-8-14-9-15-11/h2-9,13H,1H3
InChIKeyIQWLMARKTGJIEJ-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.05
Rot. Bonds4

About 2-methoxy-2-phenyl-1-pyrimidin-4-ylethanone

2-methoxy-2-phenyl-1-pyrimidin-4-ylethanone (PubChem CID 70979027) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-methoxy-2-phenyl-1-pyrimidin-4-ylethanone.

Molecular Properties

Compound Name2-methoxy-2-phenyl-1-pyrimidin-4-ylethanone
PubChem CID70979027
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name2-methoxy-2-phenyl-1-pyrimidin-4-ylethanone
SMILESCOC(C(=O)c1ccncn1)c1ccccc1
InChIInChI=1S/C13H12N2O2/c1-17-13(10-5-3-2-4-6-10)12(16)11-7-8-14-9-15-11/h2-9,13H,1H3
InChIKeyIQWLMARKTGJIEJ-UHFFFAOYSA-N
XLogP2.05
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-Chloropyrimidin-4-yl)-(4-methoxyphenyl)methanone
CID 129908369
[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-(5-fluoropyrimidin-4-yl)methanone
CID 72736660
Ethyl 4-(4-methylpyrimidin-2-yl)benzoate
CID 101526199
Ethyl 3-[(4-methylpyrimidin-2-yl)methyl]benzoate
CID 134964189
Ethyl 4-(2-chloro-4-pyrimidinyl)benzoate
CID 11065261
Ethyl 6-phenylpyrimidine-4-carboxylate
CID 12582967
Ethyl 4-phenylpyrimidine-5-carboxylate
CID 23326135
Methyl 4-(3-oxo-3lambda~5~-pyrimidin-4-yl)benzoate
CID 59738587
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 2-methylpyrimidine-4-carboxylate
CID 97009254
1-(4-Fluorophenyl)-2-(2-methoxypyrimidin-4-yl)ethane-1,2-dione
CID 23000354
Methyl 4-(2-chloro-4-pyrimidinyl)-3-fluorobenzoate
CID 24901941
Methyl 4-(2-chloropyrimidin-4-yl)-2-fluorobenzoate
CID 24901964

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-phenyl-1-pyrimidin-4-ylethanone?
The IUPAC name of 2-methoxy-2-phenyl-1-pyrimidin-4-ylethanone (CID 70979027) is 2-methoxy-2-phenyl-1-pyrimidin-4-ylethanone.
What is the SMILES notation for 2-methoxy-2-phenyl-1-pyrimidin-4-ylethanone?
The canonical SMILES for 2-methoxy-2-phenyl-1-pyrimidin-4-ylethanone is COC(C(=O)c1ccncn1)c1ccccc1.
What is the InChIKey of 2-methoxy-2-phenyl-1-pyrimidin-4-ylethanone?
The InChIKey is IQWLMARKTGJIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-17-13(10-5-3-2-4-6-10)12(16)11-7-8-14-9-15-11/h2-9,13H,1H3.
What are the key properties of 2-methoxy-2-phenyl-1-pyrimidin-4-ylethanone?
2-methoxy-2-phenyl-1-pyrimidin-4-ylethanone has a molecular weight of 228.25 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-phenyl-1-pyrimidin-4-ylethanone is sourced from PubChem (CID 70979027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).