5-fluoro-4-[(2-fluorophenyl)methylamino]-1-pent-1-enylpyrimidin-2-one

C16H17F2N3O — CID 76691452

IUPAC5-fluoro-4-[(2-fluorophenyl)methylamino]-1-pent-1-enylpyrimidin-2-one
SMILESCCCC=Cn1cc(F)c(NCc2ccccc2F)nc1=O
InChIInChI=1S/C16H17F2N3O/c1-2-3-6-9-21-11-14(18)15(20-16(21)22)19-10-12-7-4-5-8-13(12)17/h4-9,11H,2-3,10H2,1H3,(H,19,20,22)
InChIKeySIQBPTZVQLSDFI-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.40
Rot. Bonds6

About 5-fluoro-4-[(2-fluorophenyl)methylamino]-1-pent-1-enylpyrimidin-2-one

5-fluoro-4-[(2-fluorophenyl)methylamino]-1-pent-1-enylpyrimidin-2-one (PubChem CID 76691452) has the molecular formula C16H17F2N3O and a molecular weight of 305.33 g/mol. Its IUPAC name is 5-fluoro-4-[(2-fluorophenyl)methylamino]-1-pent-1-enylpyrimidin-2-one.

Molecular Properties

Compound Name5-fluoro-4-[(2-fluorophenyl)methylamino]-1-pent-1-enylpyrimidin-2-one
PubChem CID76691452
Molecular FormulaC16H17F2N3O
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name5-fluoro-4-[(2-fluorophenyl)methylamino]-1-pent-1-enylpyrimidin-2-one
SMILESCCCC=Cn1cc(F)c(NCc2ccccc2F)nc1=O
InChIInChI=1S/C16H17F2N3O/c1-2-3-6-9-21-11-14(18)15(20-16(21)22)19-10-12-7-4-5-8-13(12)17/h4-9,11H,2-3,10H2,1H3,(H,19,20,22)
InChIKeySIQBPTZVQLSDFI-UHFFFAOYSA-N
XLogP3.40
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Benzyl-5-methyl-4-(octylamino)-1,2-dihydropyrimidin-2-one
CID 154040010
1-Benzyl-5-methyl-4-(3-methylbutylamino)pyrimidin-2-one
CID 155557231
5-Methyl-4-(octylamino)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-one
CID 147330615
1-Benzyl-4-(decylamino)-5-methylpyrimidin-2-one
CID 148339851
1-Benzyl-4-(butan-2-ylamino)-5-methylpyrimidin-2-one
CID 155515630
1-Benzyl-4-[3-(dimethylamino)propylamino]-5-methylpyrimidin-2-one
CID 155536855
1-Benzyl-4-(cyclopentylamino)-5-methylpyrimidin-2-one
CID 155538095
1-Benzyl-4-(benzylamino)-5-methylpyrimidin-2-one
CID 155560175
6-amino-4-(benzylamino)-1H-pyrimidin-2-one
CID 309946
1-Ethyl-3-{[(4-fluorophenyl)methyl]amino}-1,2-dihydropyrazin-2-one
CID 53015094
3-Amino-1-[(2,4-difluorophenyl)methyl]pyrazin-2-one
CID 53015115
N-[(3-Fluorophenyl)methyl]-4-{3-methyl-2H,3H-imidazo[1,2-C]pyrimidin-7-YL}piperazine-1-carboxamide
CID 53184244

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[(2-fluorophenyl)methylamino]-1-pent-1-enylpyrimidin-2-one?
The IUPAC name of 5-fluoro-4-[(2-fluorophenyl)methylamino]-1-pent-1-enylpyrimidin-2-one (CID 76691452) is 5-fluoro-4-[(2-fluorophenyl)methylamino]-1-pent-1-enylpyrimidin-2-one.
What is the SMILES notation for 5-fluoro-4-[(2-fluorophenyl)methylamino]-1-pent-1-enylpyrimidin-2-one?
The canonical SMILES for 5-fluoro-4-[(2-fluorophenyl)methylamino]-1-pent-1-enylpyrimidin-2-one is CCCC=Cn1cc(F)c(NCc2ccccc2F)nc1=O.
What is the InChIKey of 5-fluoro-4-[(2-fluorophenyl)methylamino]-1-pent-1-enylpyrimidin-2-one?
The InChIKey is SIQBPTZVQLSDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O/c1-2-3-6-9-21-11-14(18)15(20-16(21)22)19-10-12-7-4-5-8-13(12)17/h4-9,11H,2-3,10H2,1H3,(H,19,20,22).
What are the key properties of 5-fluoro-4-[(2-fluorophenyl)methylamino]-1-pent-1-enylpyrimidin-2-one?
5-fluoro-4-[(2-fluorophenyl)methylamino]-1-pent-1-enylpyrimidin-2-one has a molecular weight of 305.33 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[(2-fluorophenyl)methylamino]-1-pent-1-enylpyrimidin-2-one is sourced from PubChem (CID 76691452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).