4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]diazinan-3-one

C18H25ClF3N7O3 — CID 154826180

IUPAC4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]diazinan-3-one
SMILESO=C1NNCC(NCCOCCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1Cl
InChIInChI=1S/C18H25ClF3N7O3/c19-15-13(11-26-27-16(15)31)23-2-8-32-7-1-14(30)28-3-5-29(6-4-28)17-24-9-12(10-25-17)18(20,21)22/h9-10,13,15,23,26H,1-8,11H2,(H,27,31)
InChIKeyXTMLBLFOBKGNEU-UHFFFAOYSA-N
MW479.89 g/mol
LogP-0.25
Rot. Bonds8

About 4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]diazinan-3-one

4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]diazinan-3-one (PubChem CID 154826180) has the molecular formula C18H25ClF3N7O3 and a molecular weight of 479.89 g/mol. Its IUPAC name is 4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]diazinan-3-one.

Molecular Properties

Compound Name4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]diazinan-3-one
PubChem CID154826180
Molecular FormulaC18H25ClF3N7O3
Molecular Weight479.89 g/mol
Exact Mass479.17
IUPAC Name4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]diazinan-3-one
SMILESO=C1NNCC(NCCOCCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1Cl
InChIInChI=1S/C18H25ClF3N7O3/c19-15-13(11-26-27-16(15)31)23-2-8-32-7-1-14(30)28-3-5-29(6-4-28)17-24-9-12(10-25-17)18(20,21)22/h9-10,13,15,23,26H,1-8,11H2,(H,27,31)
InChIKeyXTMLBLFOBKGNEU-UHFFFAOYSA-N
XLogP-0.25
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.89
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one
CID 154826407
4-chloro-5-[(1S)-1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one
CID 154826088
5-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one
CID 154826232
3-[(2S)-2-hydroxypropoxy]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 146218314
6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 154826173
methoxymethane;4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 153358292
5-bromo-4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-1H-pyridazin-6-one
CID 146231730
5-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one
CID 154826356
5-[2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethoxy]-3-oxodiazinane-4-carbonitrile
CID 154826248
5-chloro-4-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]sulfanyl-1H-pyridazin-6-one
CID 146219496
4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]isoindole-1,3-dione
CID 165392959
5-bromo-4-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]sulfanyl-1H-pyridazin-6-one
CID 146219244

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]diazinan-3-one?
The IUPAC name of 4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]diazinan-3-one (CID 154826180) is 4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]diazinan-3-one.
What is the SMILES notation for 4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]diazinan-3-one?
The canonical SMILES for 4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]diazinan-3-one is O=C1NNCC(NCCOCCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1Cl.
What is the InChIKey of 4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]diazinan-3-one?
The InChIKey is XTMLBLFOBKGNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClF3N7O3/c19-15-13(11-26-27-16(15)31)23-2-8-32-7-1-14(30)28-3-5-29(6-4-28)17-24-9-12(10-25-17)18(20,21)22/h9-10,13,15,23,26H,1-8,11H2,(H,27,31).
What are the key properties of 4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]diazinan-3-one?
4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]diazinan-3-one has a molecular weight of 479.89 g/mol, XLogP of -0.25, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]diazinan-3-one is sourced from PubChem (CID 154826180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).