1-(4-fluorophenyl)-2-pyrimidin-4-ylethanone;4-methylpyrimidine

C17H15FN4O — CID 159564004

IUPAC1-(4-fluorophenyl)-2-pyrimidin-4-ylethanone;4-methylpyrimidine
SMILESCc1ccncn1.O=C(Cc1ccncn1)c1ccc(F)cc1
InChIInChI=1S/C12H9FN2O.C5H6N2/c13-10-3-1-9(2-4-10)12(16)7-11-5-6-14-8-15-11;1-5-2-3-6-4-7-5/h1-6,8H,7H2;2-4H,1H3
InChIKeyMGZAANDMYCLHOK-UHFFFAOYSA-N
MW310.33 g/mol
LogP2.83
Rot. Bonds3

About 1-(4-fluorophenyl)-2-pyrimidin-4-ylethanone;4-methylpyrimidine

1-(4-fluorophenyl)-2-pyrimidin-4-ylethanone;4-methylpyrimidine (PubChem CID 159564004) has the molecular formula C17H15FN4O and a molecular weight of 310.33 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-pyrimidin-4-ylethanone;4-methylpyrimidine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-pyrimidin-4-ylethanone;4-methylpyrimidine
PubChem CID159564004
Molecular FormulaC17H15FN4O
Molecular Weight310.33 g/mol
Exact Mass310.12
IUPAC Name1-(4-fluorophenyl)-2-pyrimidin-4-ylethanone;4-methylpyrimidine
SMILESCc1ccncn1.O=C(Cc1ccncn1)c1ccc(F)cc1
InChIInChI=1S/C12H9FN2O.C5H6N2/c13-10-3-1-9(2-4-10)12(16)7-11-5-6-14-8-15-11;1-5-2-3-6-4-7-5/h1-6,8H,7H2;2-4H,1H3
InChIKeyMGZAANDMYCLHOK-UHFFFAOYSA-N
XLogP2.83
TPSA68.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-pyrimidin-4-ylethanone;4-methylpyrimidine?
The IUPAC name of 1-(4-fluorophenyl)-2-pyrimidin-4-ylethanone;4-methylpyrimidine (CID 159564004) is 1-(4-fluorophenyl)-2-pyrimidin-4-ylethanone;4-methylpyrimidine.
What is the SMILES notation for 1-(4-fluorophenyl)-2-pyrimidin-4-ylethanone;4-methylpyrimidine?
The canonical SMILES for 1-(4-fluorophenyl)-2-pyrimidin-4-ylethanone;4-methylpyrimidine is Cc1ccncn1.O=C(Cc1ccncn1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-pyrimidin-4-ylethanone;4-methylpyrimidine?
The InChIKey is MGZAANDMYCLHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O.C5H6N2/c13-10-3-1-9(2-4-10)12(16)7-11-5-6-14-8-15-11;1-5-2-3-6-4-7-5/h1-6,8H,7H2;2-4H,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-pyrimidin-4-ylethanone;4-methylpyrimidine?
1-(4-fluorophenyl)-2-pyrimidin-4-ylethanone;4-methylpyrimidine has a molecular weight of 310.33 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-pyrimidin-4-ylethanone;4-methylpyrimidine is sourced from PubChem (CID 159564004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).