3-[(2E,4Z)-1-fluoro-6-(3-imidazol-1-ylpropylamino)hepta-2,4,6-trien-3-yl]-2,6-dimethylpyrimidin-4-one

C19H24FN5O — CID 90051669

IUPAC3-[(2E,4Z)-1-fluoro-6-(3-imidazol-1-ylpropylamino)hepta-2,4,6-trien-3-yl]-2,6-dimethylpyrimidin-4-one
SMILESC=C(/C=C\C(=C/CF)n1c(C)nc(C)cc1=O)NCCCn1ccnc1
InChIInChI=1S/C19H24FN5O/c1-15(22-9-4-11-24-12-10-21-14-24)5-6-18(7-8-20)25-17(3)23-16(2)13-19(25)26/h5-7,10,12-14,22H,1,4,8-9,11H2,2-3H3/b6-5-,18-7+
InChIKeyFYSIZLJCYSKISS-GTSVLJIISA-N
MW357.43 g/mol
LogP2.62
Rot. Bonds9

About 3-[(2E,4Z)-1-fluoro-6-(3-imidazol-1-ylpropylamino)hepta-2,4,6-trien-3-yl]-2,6-dimethylpyrimidin-4-one

3-[(2E,4Z)-1-fluoro-6-(3-imidazol-1-ylpropylamino)hepta-2,4,6-trien-3-yl]-2,6-dimethylpyrimidin-4-one (PubChem CID 90051669) has the molecular formula C19H24FN5O and a molecular weight of 357.43 g/mol. Its IUPAC name is 3-[(2E,4Z)-1-fluoro-6-(3-imidazol-1-ylpropylamino)hepta-2,4,6-trien-3-yl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(2E,4Z)-1-fluoro-6-(3-imidazol-1-ylpropylamino)hepta-2,4,6-trien-3-yl]-2,6-dimethylpyrimidin-4-one
PubChem CID90051669
Molecular FormulaC19H24FN5O
Molecular Weight357.43 g/mol
Exact Mass357.20
IUPAC Name3-[(2E,4Z)-1-fluoro-6-(3-imidazol-1-ylpropylamino)hepta-2,4,6-trien-3-yl]-2,6-dimethylpyrimidin-4-one
SMILESC=C(/C=C\C(=C/CF)n1c(C)nc(C)cc1=O)NCCCn1ccnc1
InChIInChI=1S/C19H24FN5O/c1-15(22-9-4-11-24-12-10-21-14-24)5-6-18(7-8-20)25-17(3)23-16(2)13-19(25)26/h5-7,10,12-14,22H,1,4,8-9,11H2,2-3H3/b6-5-,18-7+
InChIKeyFYSIZLJCYSKISS-GTSVLJIISA-N
XLogP2.62
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(2E,4Z)-1-fluoro-6-(3-imidazol-1-ylpropylamino)hepta-2,4,6-trien-3-yl]-2,6-dimethylpyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z)-1-fluoro-6-(3-imidazol-1-ylpropylamino)hepta-2,4,6-trien-3-yl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[(2E,4Z)-1-fluoro-6-(3-imidazol-1-ylpropylamino)hepta-2,4,6-trien-3-yl]-2,6-dimethylpyrimidin-4-one (CID 90051669) is 3-[(2E,4Z)-1-fluoro-6-(3-imidazol-1-ylpropylamino)hepta-2,4,6-trien-3-yl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[(2E,4Z)-1-fluoro-6-(3-imidazol-1-ylpropylamino)hepta-2,4,6-trien-3-yl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[(2E,4Z)-1-fluoro-6-(3-imidazol-1-ylpropylamino)hepta-2,4,6-trien-3-yl]-2,6-dimethylpyrimidin-4-one is C=C(/C=C\C(=C/CF)n1c(C)nc(C)cc1=O)NCCCn1ccnc1.
What is the InChIKey of 3-[(2E,4Z)-1-fluoro-6-(3-imidazol-1-ylpropylamino)hepta-2,4,6-trien-3-yl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is FYSIZLJCYSKISS-GTSVLJIISA-N. The full InChI is InChI=1S/C19H24FN5O/c1-15(22-9-4-11-24-12-10-21-14-24)5-6-18(7-8-20)25-17(3)23-16(2)13-19(25)26/h5-7,10,12-14,22H,1,4,8-9,11H2,2-3H3/b6-5-,18-7+.
What are the key properties of 3-[(2E,4Z)-1-fluoro-6-(3-imidazol-1-ylpropylamino)hepta-2,4,6-trien-3-yl]-2,6-dimethylpyrimidin-4-one?
3-[(2E,4Z)-1-fluoro-6-(3-imidazol-1-ylpropylamino)hepta-2,4,6-trien-3-yl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 357.43 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z)-1-fluoro-6-(3-imidazol-1-ylpropylamino)hepta-2,4,6-trien-3-yl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 90051669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).