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

C15H16FN5O — CID 112858341

IUPAC4-[6-(3-fluoroanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2cc(Nc3cccc(F)c3)ncn2)CC1
InChIInChI=1S/C15H16FN5O/c16-12-2-1-3-13(8-12)19-14-9-15(18-10-17-14)21-6-4-20(11-22)5-7-21/h1-3,8-11H,4-7H2,(H,17,18,19)
InChIKeyJDRYHAGJPDLOCM-UHFFFAOYSA-N
MW301.32 g/mol
LogP1.64
Rot. Bonds4

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

4-[6-(3-fluoroanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112858341) has the molecular formula C15H16FN5O and a molecular weight of 301.32 g/mol. Its IUPAC name is 4-[6-(3-fluoroanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-(3-fluoroanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112858341
Molecular FormulaC15H16FN5O
Molecular Weight301.32 g/mol
Exact Mass301.13
IUPAC Name4-[6-(3-fluoroanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2cc(Nc3cccc(F)c3)ncn2)CC1
InChIInChI=1S/C15H16FN5O/c16-12-2-1-3-13(8-12)19-14-9-15(18-10-17-14)21-6-4-20(11-22)5-7-21/h1-3,8-11H,4-7H2,(H,17,18,19)
InChIKeyJDRYHAGJPDLOCM-UHFFFAOYSA-N
XLogP1.64
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.64
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

6-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3-fluorophenyl)pyrimidin-4-amine
CID 112863146
4-[6-(3-fluoroanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112881110
4-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858278
4-[6-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858270
1-(3-fluorophenyl)-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)urea
CID 90545095
2-[[6-(4-formylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112858368
4-[6-(2-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858291
N-(3,4-difluorophenyl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112862304
N-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112863373
1-N-phenyl-4-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzene-1,4-diamine
CID 122282330
4-[6-(cyclopentylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112855829
4-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858317

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-fluoroanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[6-(3-fluoroanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112858341) is 4-[6-(3-fluoroanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[6-(3-fluoroanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[6-(3-fluoroanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde is O=CN1CCN(c2cc(Nc3cccc(F)c3)ncn2)CC1.
What is the InChIKey of 4-[6-(3-fluoroanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is JDRYHAGJPDLOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5O/c16-12-2-1-3-13(8-12)19-14-9-15(18-10-17-14)21-6-4-20(11-22)5-7-21/h1-3,8-11H,4-7H2,(H,17,18,19).
What are the key properties of 4-[6-(3-fluoroanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[6-(3-fluoroanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 301.32 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-fluoroanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112858341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).