3-[2-amino-2-(2,5-difluorophenyl)ethyl]-6-methylpyrimidin-4-one

C13H13F2N3O — CID 107522329

IUPAC3-[2-amino-2-(2,5-difluorophenyl)ethyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CC(N)c2cc(F)ccc2F)cn1
InChIInChI=1S/C13H13F2N3O/c1-8-4-13(19)18(7-17-8)6-12(16)10-5-9(14)2-3-11(10)15/h2-5,7,12H,6,16H2,1H3
InChIKeyXZCCQILSOZYUCE-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.53
Rot. Bonds3

About 3-[2-amino-2-(2,5-difluorophenyl)ethyl]-6-methylpyrimidin-4-one

3-[2-amino-2-(2,5-difluorophenyl)ethyl]-6-methylpyrimidin-4-one (PubChem CID 107522329) has the molecular formula C13H13F2N3O and a molecular weight of 265.26 g/mol. Its IUPAC name is 3-[2-amino-2-(2,5-difluorophenyl)ethyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-amino-2-(2,5-difluorophenyl)ethyl]-6-methylpyrimidin-4-one
PubChem CID107522329
Molecular FormulaC13H13F2N3O
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name3-[2-amino-2-(2,5-difluorophenyl)ethyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CC(N)c2cc(F)ccc2F)cn1
InChIInChI=1S/C13H13F2N3O/c1-8-4-13(19)18(7-17-8)6-12(16)10-5-9(14)2-3-11(10)15/h2-5,7,12H,6,16H2,1H3
InChIKeyXZCCQILSOZYUCE-UHFFFAOYSA-N
XLogP1.53
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-amino-2-naphthalen-1-ylethyl)-6-methylpyrimidin-4-one
CID 61224940
3-[2-amino-2-(3,4-dimethylphenyl)ethyl]-6-methylpyrimidin-4-one
CID 61224748
2-[2-amino-2-(2,5-difluorophenyl)ethyl]-5-methylpyridazin-3-one
CID 107523246
1-[2-amino-2-(2,5-difluorophenyl)ethyl]-3-propylimidazol-2-one
CID 107522950
3-[2-amino-2-(4-methoxyphenyl)ethyl]-6-methylpyrimidin-4-one
CID 61224182
3-[[2-(aminomethyl)-5-fluorophenyl]methyl]-6-methylpyrimidin-4-one
CID 64764830
1-[2-amino-2-(2,4-difluorophenyl)ethyl]-3-methylpyridin-2-one
CID 107522608
1-(2,5-difluorophenyl)-2-[4-(2-methylpropyl)piperazin-1-yl]ethanamine
CID 107520830
3-[(4-amino-2-fluorophenyl)methyl]-6-methylpyrimidin-4-one
CID 64769849
1-(2,5-difluorophenyl)-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethanamine
CID 107522350
1-(2,5-difluorophenyl)-2-(3,4,5-trimethylpiperazin-1-yl)ethanamine
CID 107522065
3-[[5-(aminomethyl)-2-fluorophenyl]methyl]-6-methylpyrimidin-4-one
CID 61227116

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-2-(2,5-difluorophenyl)ethyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[2-amino-2-(2,5-difluorophenyl)ethyl]-6-methylpyrimidin-4-one (CID 107522329) is 3-[2-amino-2-(2,5-difluorophenyl)ethyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-amino-2-(2,5-difluorophenyl)ethyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-amino-2-(2,5-difluorophenyl)ethyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(CC(N)c2cc(F)ccc2F)cn1.
What is the InChIKey of 3-[2-amino-2-(2,5-difluorophenyl)ethyl]-6-methylpyrimidin-4-one?
The InChIKey is XZCCQILSOZYUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O/c1-8-4-13(19)18(7-17-8)6-12(16)10-5-9(14)2-3-11(10)15/h2-5,7,12H,6,16H2,1H3.
What are the key properties of 3-[2-amino-2-(2,5-difluorophenyl)ethyl]-6-methylpyrimidin-4-one?
3-[2-amino-2-(2,5-difluorophenyl)ethyl]-6-methylpyrimidin-4-one has a molecular weight of 265.26 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-2-(2,5-difluorophenyl)ethyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 107522329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).