4-[6-(3-fluoroanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde

C21H20FN5O — CID 112881110

IUPAC4-[6-(3-fluoroanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2cc(Nc3cccc(F)c3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C21H20FN5O/c22-17-7-4-8-18(13-17)23-19-14-20(27-11-9-26(15-28)10-12-27)25-21(24-19)16-5-2-1-3-6-16/h1-8,13-15H,9-12H2,(H,23,24,25)
InChIKeyOPMPKDMUDUAHFH-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.30
Rot. Bonds5

About 4-[6-(3-fluoroanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde

4-[6-(3-fluoroanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112881110) has the molecular formula C21H20FN5O and a molecular weight of 377.42 g/mol. Its IUPAC name is 4-[6-(3-fluoroanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-(3-fluoroanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112881110
Molecular FormulaC21H20FN5O
Molecular Weight377.42 g/mol
Exact Mass377.17
IUPAC Name4-[6-(3-fluoroanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2cc(Nc3cccc(F)c3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C21H20FN5O/c22-17-7-4-8-18(13-17)23-19-14-20(27-11-9-26(15-28)10-12-27)25-21(24-19)16-5-2-1-3-6-16/h1-8,13-15H,9-12H2,(H,23,24,25)
InChIKeyOPMPKDMUDUAHFH-UHFFFAOYSA-N
XLogP3.30
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(2-fluoroanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112881102
4-[6-(3-fluoroanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858341
4-[6-(4-formylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112881060
4-[6-(2-methylanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112881087
N-(3-fluorophenyl)-2,6-diphenylpyrimidin-4-amine
CID 827706
1-[3-[[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112881688
3-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881001
3-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112880150
3-[[6-(4-acetylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881144
4-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112880380
6-(4-ethylpiperazin-1-yl)-N-(3-methoxyphenyl)-2-phenylpyrimidin-4-amine
CID 112881049
N-(3,5-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-amine
CID 112880969

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-fluoroanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[6-(3-fluoroanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112881110) is 4-[6-(3-fluoroanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[6-(3-fluoroanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[6-(3-fluoroanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde is O=CN1CCN(c2cc(Nc3cccc(F)c3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of 4-[6-(3-fluoroanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is OPMPKDMUDUAHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O/c22-17-7-4-8-18(13-17)23-19-14-20(27-11-9-26(15-28)10-12-27)25-21(24-19)16-5-2-1-3-6-16/h1-8,13-15H,9-12H2,(H,23,24,25).
What are the key properties of 4-[6-(3-fluoroanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[6-(3-fluoroanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 377.42 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-fluoroanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112881110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).