3-(3-fluoroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

C17H20FN5O — CID 109030474

IUPAC3-(3-fluoroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCNc1cccc(F)c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H20FN5O/c18-14-3-1-4-15(13-14)19-8-5-16(24)22-9-11-23(12-10-22)17-20-6-2-7-21-17/h1-4,6-7,13,19H,5,8-12H2
InChIKeySQGNSHLCCIERFA-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.77
Rot. Bonds5

About 3-(3-fluoroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

3-(3-fluoroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 109030474) has the molecular formula C17H20FN5O and a molecular weight of 329.38 g/mol. Its IUPAC name is 3-(3-fluoroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-fluoroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID109030474
Molecular FormulaC17H20FN5O
Molecular Weight329.38 g/mol
Exact Mass329.17
IUPAC Name3-(3-fluoroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCNc1cccc(F)c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H20FN5O/c18-14-3-1-4-15(13-14)19-8-5-16(24)22-9-11-23(12-10-22)17-20-6-2-7-21-17/h1-4,6-7,13,19H,5,8-12H2
InChIKeySQGNSHLCCIERFA-UHFFFAOYSA-N
XLogP1.77
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030478
4-[3-(3-fluoroanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017904
3-(4-propan-2-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030431
3-(4-methoxyanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030451
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111876685
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111638388
3-(2-chloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030439
ethyl 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzoate
CID 109030481
3-(3-chloro-2-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030442
[5-(3-fluoroanilino)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109194543
1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-one
CID 133285473
2-(3,4-dimethylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109004883

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(3-fluoroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 109030474) is 3-(3-fluoroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(3-fluoroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(3-fluoroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is O=C(CCNc1cccc(F)c1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-(3-fluoroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is SQGNSHLCCIERFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O/c18-14-3-1-4-15(13-14)19-8-5-16(24)22-9-11-23(12-10-22)17-20-6-2-7-21-17/h1-4,6-7,13,19H,5,8-12H2.
What are the key properties of 3-(3-fluoroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
3-(3-fluoroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 329.38 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 109030474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).