(4-ethylpiperazin-1-yl)-[6-(2-fluoroanilino)pyrimidin-4-yl]methanone

C17H20FN5O — CID 109345485

IUPAC(4-ethylpiperazin-1-yl)-[6-(2-fluoroanilino)pyrimidin-4-yl]methanone
SMILESCCN1CCN(C(=O)c2cc(Nc3ccccc3F)ncn2)CC1
InChIInChI=1S/C17H20FN5O/c1-2-22-7-9-23(10-8-22)17(24)15-11-16(20-12-19-15)21-14-6-4-3-5-13(14)18/h3-6,11-12H,2,7-10H2,1H3,(H,19,20,21)
InChIKeyAQDDZKWHKNHAQW-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.14
Rot. Bonds4

About (4-ethylpiperazin-1-yl)-[6-(2-fluoroanilino)pyrimidin-4-yl]methanone

(4-ethylpiperazin-1-yl)-[6-(2-fluoroanilino)pyrimidin-4-yl]methanone (PubChem CID 109345485) has the molecular formula C17H20FN5O and a molecular weight of 329.38 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[6-(2-fluoroanilino)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-[6-(2-fluoroanilino)pyrimidin-4-yl]methanone
PubChem CID109345485
Molecular FormulaC17H20FN5O
Molecular Weight329.38 g/mol
Exact Mass329.17
IUPAC Name(4-ethylpiperazin-1-yl)-[6-(2-fluoroanilino)pyrimidin-4-yl]methanone
SMILESCCN1CCN(C(=O)c2cc(Nc3ccccc3F)ncn2)CC1
InChIInChI=1S/C17H20FN5O/c1-2-22-7-9-23(10-8-22)17(24)15-11-16(20-12-19-15)21-14-6-4-3-5-13(14)18/h3-6,11-12H,2,7-10H2,1H3,(H,19,20,21)
InChIKeyAQDDZKWHKNHAQW-UHFFFAOYSA-N
XLogP2.14
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[6-(2,4-difluoroanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109345533
[6-(2,3-dichloroanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109345540
(4-ethylpiperazin-1-yl)-[6-(4-fluoroanilino)pyrimidin-4-yl]methanone
CID 109345486
6-(4-ethylpiperazin-1-yl)-N-(2-fluorophenyl)pyrimidin-4-amine
CID 112858117
(4-ethylpiperazin-1-yl)-[6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methanone
CID 109345442
ethyl 4-[6-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109352879
[6-(2,4-difluoroanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367417
2-[[6-(4-acetylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
CID 109346116
[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367377
[6-(butan-2-ylamino)pyrimidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 109340634
azepan-1-yl-[6-(2-bromoanilino)pyrimidin-4-yl]methanone
CID 109355664
[6-(2,3-dimethylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109345153

Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[6-(2-fluoroanilino)pyrimidin-4-yl]methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-[6-(2-fluoroanilino)pyrimidin-4-yl]methanone (CID 109345485) is (4-ethylpiperazin-1-yl)-[6-(2-fluoroanilino)pyrimidin-4-yl]methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-[6-(2-fluoroanilino)pyrimidin-4-yl]methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-[6-(2-fluoroanilino)pyrimidin-4-yl]methanone is CCN1CCN(C(=O)c2cc(Nc3ccccc3F)ncn2)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[6-(2-fluoroanilino)pyrimidin-4-yl]methanone?
The InChIKey is AQDDZKWHKNHAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O/c1-2-22-7-9-23(10-8-22)17(24)15-11-16(20-12-19-15)21-14-6-4-3-5-13(14)18/h3-6,11-12H,2,7-10H2,1H3,(H,19,20,21).
What are the key properties of (4-ethylpiperazin-1-yl)-[6-(2-fluoroanilino)pyrimidin-4-yl]methanone?
(4-ethylpiperazin-1-yl)-[6-(2-fluoroanilino)pyrimidin-4-yl]methanone has a molecular weight of 329.38 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-[6-(2-fluoroanilino)pyrimidin-4-yl]methanone is sourced from PubChem (CID 109345485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).