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

C21H20FN5O — CID 112936647

IUPAC4-[4-(4-fluoroanilino)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2nc(Nc3ccc(F)cc3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C21H20FN5O/c22-17-6-8-18(9-7-17)23-20-14-19(16-4-2-1-3-5-16)24-21(25-20)27-12-10-26(15-28)11-13-27/h1-9,14-15H,10-13H2,(H,23,24,25)
InChIKeyNLBPRWLXMJVAMW-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.30
Rot. Bonds5

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

4-[4-(4-fluoroanilino)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde (PubChem CID 112936647) has the molecular formula C21H20FN5O and a molecular weight of 377.42 g/mol. Its IUPAC name is 4-[4-(4-fluoroanilino)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-(4-fluoroanilino)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde
PubChem CID112936647
Molecular FormulaC21H20FN5O
Molecular Weight377.42 g/mol
Exact Mass377.17
IUPAC Name4-[4-(4-fluoroanilino)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2nc(Nc3ccc(F)cc3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C21H20FN5O/c22-17-6-8-18(9-7-17)23-20-14-19(16-4-2-1-3-5-16)24-21(25-20)27-12-10-26(15-28)11-13-27/h1-9,14-15H,10-13H2,(H,23,24,25)
InChIKeyNLBPRWLXMJVAMW-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-[4-(benzylamino)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112936607
N-(3-fluorophenyl)-6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112934325
N-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-4-amine
CID 112936399
N-(2,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-4-amine
CID 112936417
N-(4-methoxyphenyl)-6-phenyl-2-piperidin-1-ylpyrimidin-4-amine
CID 112934626
4-[(6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112934337
4-[4-phenyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112936616
2-[4-(4-fluorophenyl)piperazin-1-yl]-6-phenyl-N-propan-2-ylpyrimidin-4-amine
CID 112932687
4-[4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112936248
4-(4-morpholin-4-yl-6-phenylpyrimidin-2-yl)piperazine-1-carbaldehyde
CID 112935367
N-[4-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112914764
4-[6-(3-fluoroanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112881110

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluoroanilino)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[4-(4-fluoroanilino)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde (CID 112936647) is 4-[4-(4-fluoroanilino)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[4-(4-fluoroanilino)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[4-(4-fluoroanilino)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde is O=CN1CCN(c2nc(Nc3ccc(F)cc3)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of 4-[4-(4-fluoroanilino)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde?
The InChIKey is NLBPRWLXMJVAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O/c22-17-6-8-18(9-7-17)23-20-14-19(16-4-2-1-3-5-16)24-21(25-20)27-12-10-26(15-28)11-13-27/h1-9,14-15H,10-13H2,(H,23,24,25).
What are the key properties of 4-[4-(4-fluoroanilino)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde?
4-[4-(4-fluoroanilino)-6-phenylpyrimidin-2-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-[4-(4-fluoroanilino)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112936647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).