4-[4-[2-(3,4-difluorophenyl)acetyl]morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one

C17H17F2N3O3 — CID 136844523

IUPAC4-[4-[2-(3,4-difluorophenyl)acetyl]morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(C2CN(C(=O)Cc3ccc(F)c(F)c3)CCO2)cc(=O)[nH]1
InChIInChI=1S/C17H17F2N3O3/c1-10-20-14(8-16(23)21-10)15-9-22(4-5-25-15)17(24)7-11-2-3-12(18)13(19)6-11/h2-3,6,8,15H,4-5,7,9H2,1H3,(H,20,21,23)
InChIKeyABMMQVGYTGTZOS-UHFFFAOYSA-N
MW349.34 g/mol
LogP1.50
Rot. Bonds3

About 4-[4-[2-(3,4-difluorophenyl)acetyl]morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one

4-[4-[2-(3,4-difluorophenyl)acetyl]morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136844523) has the molecular formula C17H17F2N3O3 and a molecular weight of 349.34 g/mol. Its IUPAC name is 4-[4-[2-(3,4-difluorophenyl)acetyl]morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-[2-(3,4-difluorophenyl)acetyl]morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID136844523
Molecular FormulaC17H17F2N3O3
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Name4-[4-[2-(3,4-difluorophenyl)acetyl]morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(C2CN(C(=O)Cc3ccc(F)c(F)c3)CCO2)cc(=O)[nH]1
InChIInChI=1S/C17H17F2N3O3/c1-10-20-14(8-16(23)21-10)15-9-22(4-5-25-15)17(24)7-11-2-3-12(18)13(19)6-11/h2-3,6,8,15H,4-5,7,9H2,1H3,(H,20,21,23)
InChIKeyABMMQVGYTGTZOS-UHFFFAOYSA-N
XLogP1.50
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3,4-difluorophenyl)acetyl]morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-[2-(3,4-difluorophenyl)acetyl]morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one (CID 136844523) is 4-[4-[2-(3,4-difluorophenyl)acetyl]morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-[2-(3,4-difluorophenyl)acetyl]morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-[2-(3,4-difluorophenyl)acetyl]morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(C2CN(C(=O)Cc3ccc(F)c(F)c3)CCO2)cc(=O)[nH]1.
What is the InChIKey of 4-[4-[2-(3,4-difluorophenyl)acetyl]morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is ABMMQVGYTGTZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O3/c1-10-20-14(8-16(23)21-10)15-9-22(4-5-25-15)17(24)7-11-2-3-12(18)13(19)6-11/h2-3,6,8,15H,4-5,7,9H2,1H3,(H,20,21,23).
What are the key properties of 4-[4-[2-(3,4-difluorophenyl)acetyl]morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one?
4-[4-[2-(3,4-difluorophenyl)acetyl]morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 349.34 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3,4-difluorophenyl)acetyl]morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136844523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).