2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde

C22H18FN5O — CID 59070938

IUPAC2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde
SMILESC[C@H](Nc1nccc(-n2cc(C=O)nc2-c2ccc(F)cc2)n1)c1ccccc1
InChIInChI=1S/C22H18FN5O/c1-15(16-5-3-2-4-6-16)25-22-24-12-11-20(27-22)28-13-19(14-29)26-21(28)17-7-9-18(23)10-8-17/h2-15H,1H3,(H,24,25,27)/t15-/m0/s1
InChIKeyHJFRTRJXHIIVOX-HNNXBMFYSA-N
MW387.42 g/mol
LogP4.45
Rot. Bonds6

About 2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde

2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde (PubChem CID 59070938) has the molecular formula C22H18FN5O and a molecular weight of 387.42 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde
PubChem CID59070938
Molecular FormulaC22H18FN5O
Molecular Weight387.42 g/mol
Exact Mass387.15
IUPAC Name2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde
SMILESC[C@H](Nc1nccc(-n2cc(C=O)nc2-c2ccc(F)cc2)n1)c1ccccc1
InChIInChI=1S/C22H18FN5O/c1-15(16-5-3-2-4-6-16)25-22-24-12-11-20(27-22)28-13-19(14-29)26-21(28)17-7-9-18(23)10-8-17/h2-15H,1H3,(H,24,25,27)/t15-/m0/s1
InChIKeyHJFRTRJXHIIVOX-HNNXBMFYSA-N
XLogP4.45
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-bromo-2-(4-fluorophenyl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde
CID 159210332
4-[2-(4-fluorophenyl)-4-thiophen-2-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 20594027
4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidine-1-carbaldehyde;4-[2-(4-fluorophenyl)-4-piperidin-4-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 157303730
1-[4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidin-1-yl]ethanone
CID 59070935
4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-1-methylpiperidin-4-ol
CID 20594042
tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-4-hydroxypiperidine-1-carboxylate
CID 59070927
4-(4-fluorophenyl)-1,2-dimethyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]pyrazol-3-one
CID 10309728
4-[4-bromo-2-(4-fluorophenyl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;tert-butyl (1S,5R)-3-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 160703637
N-[1-(4-fluorophenyl)ethyl]-4-methylpyrimidin-2-amine
CID 62960002
4-(azepan-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine
CID 112890728
N-(1-phenylethyl)-4-piperidin-1-ylpyrimidin-2-amine
CID 112884450
4-[4-(4-fluorophenyl)-2-pyridin-4-yl-1,3-oxazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18515969

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde?
The IUPAC name of 2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde (CID 59070938) is 2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde?
The canonical SMILES for 2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde is C[C@H](Nc1nccc(-n2cc(C=O)nc2-c2ccc(F)cc2)n1)c1ccccc1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde?
The InChIKey is HJFRTRJXHIIVOX-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H18FN5O/c1-15(16-5-3-2-4-6-16)25-22-24-12-11-20(27-22)28-13-19(14-29)26-21(28)17-7-9-18(23)10-8-17/h2-15H,1H3,(H,24,25,27)/t15-/m0/s1.
What are the key properties of 2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde?
2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde has a molecular weight of 387.42 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde is sourced from PubChem (CID 59070938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).