3-[3-fluoro-4-[2-(methylamino)ethylimino]cyclohexen-1-yl]-2,6-dimethylpyrimidin-4-one

C15H21FN4O — CID 123575763

IUPAC3-[3-fluoro-4-[2-(methylamino)ethylimino]cyclohexen-1-yl]-2,6-dimethylpyrimidin-4-one
SMILESCNCC/N=C1\CCC(n2c(C)nc(C)cc2=O)=CC1F
InChIInChI=1S/C15H21FN4O/c1-10-8-15(21)20(11(2)19-10)12-4-5-14(13(16)9-12)18-7-6-17-3/h8-9,13,17H,4-7H2,1-3H3/b18-14+
InChIKeyFHBSIAOWMLGJDJ-NBVRZTHBSA-N
MW292.36 g/mol
LogP1.49
Rot. Bonds4

About 3-[3-fluoro-4-[2-(methylamino)ethylimino]cyclohexen-1-yl]-2,6-dimethylpyrimidin-4-one

3-[3-fluoro-4-[2-(methylamino)ethylimino]cyclohexen-1-yl]-2,6-dimethylpyrimidin-4-one (PubChem CID 123575763) has the molecular formula C15H21FN4O and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[3-fluoro-4-[2-(methylamino)ethylimino]cyclohexen-1-yl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[3-fluoro-4-[2-(methylamino)ethylimino]cyclohexen-1-yl]-2,6-dimethylpyrimidin-4-one
PubChem CID123575763
Molecular FormulaC15H21FN4O
Molecular Weight292.36 g/mol
Exact Mass292.17
IUPAC Name3-[3-fluoro-4-[2-(methylamino)ethylimino]cyclohexen-1-yl]-2,6-dimethylpyrimidin-4-one
SMILESCNCC/N=C1\CCC(n2c(C)nc(C)cc2=O)=CC1F
InChIInChI=1S/C15H21FN4O/c1-10-8-15(21)20(11(2)19-10)12-4-5-14(13(16)9-12)18-7-6-17-3/h8-9,13,17H,4-7H2,1-3H3/b18-14+
InChIKeyFHBSIAOWMLGJDJ-NBVRZTHBSA-N
XLogP1.49
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(difluoromethyl)-2-(1-piperazin-1-ylbutyl)-1H-pyrimidin-6-one
CID 136171481
N-[[2-(cyclohexen-1-ylmethyl)-6-oxo-1H-pyrimidin-4-yl]methyl]acetamide
CID 136056184
N-({1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)acetamide
CID 136145903
2-methyl-4-(1-methylpiperidin-2-yl)-1H-pyrimidin-6-one
CID 136483014
6-Methyl-2-pyrrolidin-2-yl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 115039715
6-Methyl-2-piperidin-2-yl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 115054795
2-piperidin-2-yl-4-propan-2-yl-1H-pyrimidin-6-one
CID 136103096
4-propyl-2-pyrrolidin-2-yl-1H-pyrimidin-6-one
CID 136103109
2-piperidin-2-yl-4-propyl-1H-pyrimidin-6-one
CID 136103191
4-tert-butyl-2-piperidin-2-yl-1H-pyrimidin-6-one
CID 136103192
4-ethyl-2-piperidin-2-yl-1H-pyrimidin-6-one
CID 136103193
2-(ethylaminomethyl)-4-propyl-1H-pyrimidin-6-one
CID 136103335

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[2-(methylamino)ethylimino]cyclohexen-1-yl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[3-fluoro-4-[2-(methylamino)ethylimino]cyclohexen-1-yl]-2,6-dimethylpyrimidin-4-one (CID 123575763) is 3-[3-fluoro-4-[2-(methylamino)ethylimino]cyclohexen-1-yl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[3-fluoro-4-[2-(methylamino)ethylimino]cyclohexen-1-yl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[3-fluoro-4-[2-(methylamino)ethylimino]cyclohexen-1-yl]-2,6-dimethylpyrimidin-4-one is CNCC/N=C1\CCC(n2c(C)nc(C)cc2=O)=CC1F.
What is the InChIKey of 3-[3-fluoro-4-[2-(methylamino)ethylimino]cyclohexen-1-yl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is FHBSIAOWMLGJDJ-NBVRZTHBSA-N. The full InChI is InChI=1S/C15H21FN4O/c1-10-8-15(21)20(11(2)19-10)12-4-5-14(13(16)9-12)18-7-6-17-3/h8-9,13,17H,4-7H2,1-3H3/b18-14+.
What are the key properties of 3-[3-fluoro-4-[2-(methylamino)ethylimino]cyclohexen-1-yl]-2,6-dimethylpyrimidin-4-one?
3-[3-fluoro-4-[2-(methylamino)ethylimino]cyclohexen-1-yl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 292.36 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[2-(methylamino)ethylimino]cyclohexen-1-yl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 123575763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).