3-(3-fluorophenyl)-N-[(2-imidazol-1-ylpyrimidin-4-yl)methyl]propan-1-amine

C17H18FN5 — CID 118654390

IUPAC3-(3-fluorophenyl)-N-[(2-imidazol-1-ylpyrimidin-4-yl)methyl]propan-1-amine
SMILESFc1cccc(CCCNCc2ccnc(-n3ccnc3)n2)c1
InChIInChI=1S/C17H18FN5/c18-15-5-1-3-14(11-15)4-2-7-19-12-16-6-8-21-17(22-16)23-10-9-20-13-23/h1,3,5-6,8-11,13,19H,2,4,7,12H2
InChIKeyMFPWDFATUAKLEA-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.52
Rot. Bonds7

About 3-(3-fluorophenyl)-N-[(2-imidazol-1-ylpyrimidin-4-yl)methyl]propan-1-amine

3-(3-fluorophenyl)-N-[(2-imidazol-1-ylpyrimidin-4-yl)methyl]propan-1-amine (PubChem CID 118654390) has the molecular formula C17H18FN5 and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-[(2-imidazol-1-ylpyrimidin-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(3-fluorophenyl)-N-[(2-imidazol-1-ylpyrimidin-4-yl)methyl]propan-1-amine
PubChem CID118654390
Molecular FormulaC17H18FN5
Molecular Weight311.36 g/mol
Exact Mass311.15
IUPAC Name3-(3-fluorophenyl)-N-[(2-imidazol-1-ylpyrimidin-4-yl)methyl]propan-1-amine
SMILESFc1cccc(CCCNCc2ccnc(-n3ccnc3)n2)c1
InChIInChI=1S/C17H18FN5/c18-15-5-1-3-14(11-15)4-2-7-19-12-16-6-8-21-17(22-16)23-10-9-20-13-23/h1,3,5-6,8-11,13,19H,2,4,7,12H2
InChIKeyMFPWDFATUAKLEA-UHFFFAOYSA-N
XLogP2.52
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-N-[(2-imidazol-1-ylpyrimidin-4-yl)methyl]propan-1-amine?
The IUPAC name of 3-(3-fluorophenyl)-N-[(2-imidazol-1-ylpyrimidin-4-yl)methyl]propan-1-amine (CID 118654390) is 3-(3-fluorophenyl)-N-[(2-imidazol-1-ylpyrimidin-4-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-(3-fluorophenyl)-N-[(2-imidazol-1-ylpyrimidin-4-yl)methyl]propan-1-amine?
The canonical SMILES for 3-(3-fluorophenyl)-N-[(2-imidazol-1-ylpyrimidin-4-yl)methyl]propan-1-amine is Fc1cccc(CCCNCc2ccnc(-n3ccnc3)n2)c1.
What is the InChIKey of 3-(3-fluorophenyl)-N-[(2-imidazol-1-ylpyrimidin-4-yl)methyl]propan-1-amine?
The InChIKey is MFPWDFATUAKLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5/c18-15-5-1-3-14(11-15)4-2-7-19-12-16-6-8-21-17(22-16)23-10-9-20-13-23/h1,3,5-6,8-11,13,19H,2,4,7,12H2.
What are the key properties of 3-(3-fluorophenyl)-N-[(2-imidazol-1-ylpyrimidin-4-yl)methyl]propan-1-amine?
3-(3-fluorophenyl)-N-[(2-imidazol-1-ylpyrimidin-4-yl)methyl]propan-1-amine has a molecular weight of 311.36 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-N-[(2-imidazol-1-ylpyrimidin-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 118654390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).