3-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]-2,6-dimethylpyrimidin-4-one

C18H20FN5O — CID 72950004

IUPAC3-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(-c2ccc(NCCCn3ccnc3)c(F)c2)c(C)n1
InChIInChI=1S/C18H20FN5O/c1-13-10-18(25)24(14(2)22-13)15-4-5-17(16(19)11-15)21-6-3-8-23-9-7-20-12-23/h4-5,7,9-12,21H,3,6,8H2,1-2H3
InChIKeyADHKDDZLAGZMGB-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.69
Rot. Bonds6

About 3-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]-2,6-dimethylpyrimidin-4-one

3-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 72950004) has the molecular formula C18H20FN5O and a molecular weight of 341.39 g/mol. Its IUPAC name is 3-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]-2,6-dimethylpyrimidin-4-one
PubChem CID72950004
Molecular FormulaC18H20FN5O
Molecular Weight341.39 g/mol
Exact Mass341.17
IUPAC Name3-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(-c2ccc(NCCCn3ccnc3)c(F)c2)c(C)n1
InChIInChI=1S/C18H20FN5O/c1-13-10-18(25)24(14(2)22-13)15-4-5-17(16(19)11-15)21-6-3-8-23-9-7-20-12-23/h4-5,7,9-12,21H,3,6,8H2,1-2H3
InChIKeyADHKDDZLAGZMGB-UHFFFAOYSA-N
XLogP2.69
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-fluoro-4-(2-piperidin-1-ylethylamino)phenyl]-2,6-dimethylpyrimidin-4-one
CID 72950005
4-(2,4-dimethyl-2H-pyrimidin-1-yl)-2-fluoro-N-(3-imidazol-1-ylpropyl)aniline
CID 153407955
N-(3-imidazol-1-ylpropyl)-2,5-dimethylaniline
CID 54960830
N-(3-imidazol-1-ylpropyl)-2-methyl-5-(trifluoromethyl)aniline
CID 66481735
2,3,4,5,6-pentafluoro-N-(3-imidazol-1-ylpropyl)aniline
CID 28826187
N-(3-imidazol-1-ylpropyl)-4-methylpyrimidin-2-amine
CID 62960707
N-(3-imidazol-1-ylpropyl)-1-methylimidazol-2-amine
CID 62132911
N-(3-imidazol-1-ylpropyl)-6-methylpyridazin-3-amine
CID 61313104
3,5-difluoro-6-hydrazinyl-N-(3-imidazol-1-ylpropyl)pyridin-2-amine
CID 114073280
1-N-(3-imidazol-1-ylpropyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115378188
5-fluoro-N-(3-imidazol-1-ylpropyl)pyridin-2-amine
CID 61313733
N-(3-imidazol-1-ylpropyl)-6-methylpyrimidin-4-amine
CID 61225498

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]-2,6-dimethylpyrimidin-4-one (CID 72950004) is 3-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(-c2ccc(NCCCn3ccnc3)c(F)c2)c(C)n1.
What is the InChIKey of 3-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is ADHKDDZLAGZMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O/c1-13-10-18(25)24(14(2)22-13)15-4-5-17(16(19)11-15)21-6-3-8-23-9-7-20-12-23/h4-5,7,9-12,21H,3,6,8H2,1-2H3.
What are the key properties of 3-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]-2,6-dimethylpyrimidin-4-one?
3-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 341.39 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 72950004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).