1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-one

C16H18F3N7O — CID 133285473

IUPAC1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-one
SMILESO=C(CCNc1nccc(C(F)(F)F)n1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H18F3N7O/c17-16(18,19)12-2-6-20-14(24-12)21-7-3-13(27)25-8-10-26(11-9-25)15-22-4-1-5-23-15/h1-2,4-6H,3,7-11H2,(H,20,21,24)
InChIKeyPDDSRMULSPHSNB-UHFFFAOYSA-N
MW381.36 g/mol
LogP1.44
Rot. Bonds5

About 1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-one

1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-one (PubChem CID 133285473) has the molecular formula C16H18F3N7O and a molecular weight of 381.36 g/mol. Its IUPAC name is 1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-one.

Molecular Properties

Compound Name1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-one
PubChem CID133285473
Molecular FormulaC16H18F3N7O
Molecular Weight381.36 g/mol
Exact Mass381.15
IUPAC Name1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-one
SMILESO=C(CCNc1nccc(C(F)(F)F)n1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H18F3N7O/c17-16(18,19)12-2-6-20-14(24-12)21-7-3-13(27)25-8-10-26(11-9-25)15-22-4-1-5-23-15/h1-2,4-6H,3,7-11H2,(H,20,21,24)
InChIKeyPDDSRMULSPHSNB-UHFFFAOYSA-N
XLogP1.44
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-one with MolForge

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Related Compounds

3-(4-methoxyanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030451
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CID 109030474
3-(4-propan-2-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030431
3-(2-chloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030439
1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(thieno[3,2-b]pyridin-7-ylamino)propan-1-one
CID 133354927
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone
CID 78915307
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
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ethyl 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzoate
CID 109030481
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-(trifluoromethyl)anilino]ethanone
CID 109004921
2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]benzoic acid
CID 3515621
3-(3-chloro-2-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030442
3-(2-phenylethylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-one?
The IUPAC name of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-one (CID 133285473) is 1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-one.
What is the SMILES notation for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-one?
The canonical SMILES for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-one is O=C(CCNc1nccc(C(F)(F)F)n1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-one?
The InChIKey is PDDSRMULSPHSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N7O/c17-16(18,19)12-2-6-20-14(24-12)21-7-3-13(27)25-8-10-26(11-9-25)15-22-4-1-5-23-15/h1-2,4-6H,3,7-11H2,(H,20,21,24).
What are the key properties of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-one?
1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-one has a molecular weight of 381.36 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-one is sourced from PubChem (CID 133285473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).