5-[2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethoxy]-3-oxodiazinane-4-carbonitrile

C18H24ClN7O4 — CID 154826248

IUPAC5-[2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethoxy]-3-oxodiazinane-4-carbonitrile
SMILESN#CC1C(=O)NNCC1OCCOCCC(=O)N1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C18H24ClN7O4/c19-13-10-21-18(22-11-13)26-4-2-25(3-5-26)16(27)1-6-29-7-8-30-15-12-23-24-17(28)14(15)9-20/h10-11,14-15,23H,1-8,12H2,(H,24,28)
InChIKeyRYJGOSMCMRGWRI-UHFFFAOYSA-N
MW437.89 g/mol
LogP-0.66
Rot. Bonds8

About 5-[2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethoxy]-3-oxodiazinane-4-carbonitrile

5-[2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethoxy]-3-oxodiazinane-4-carbonitrile (PubChem CID 154826248) has the molecular formula C18H24ClN7O4 and a molecular weight of 437.89 g/mol. Its IUPAC name is 5-[2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethoxy]-3-oxodiazinane-4-carbonitrile.

Molecular Properties

Compound Name5-[2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethoxy]-3-oxodiazinane-4-carbonitrile
PubChem CID154826248
Molecular FormulaC18H24ClN7O4
Molecular Weight437.89 g/mol
Exact Mass437.16
IUPAC Name5-[2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethoxy]-3-oxodiazinane-4-carbonitrile
SMILESN#CC1C(=O)NNCC1OCCOCCC(=O)N1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C18H24ClN7O4/c19-13-10-21-18(22-11-13)26-4-2-25(3-5-26)16(27)1-6-29-7-8-30-15-12-23-24-17(28)14(15)9-20/h10-11,14-15,23H,1-8,12H2,(H,24,28)
InChIKeyRYJGOSMCMRGWRI-UHFFFAOYSA-N
XLogP-0.66
TPSA132.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]diazinan-3-one
CID 154826300
4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]diazinan-3-one
CID 154826180
4-[[(2R)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-5-methyl-1H-pyridazin-6-one
CID 158668395
5-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-4-(trifluoromethyl)diazinan-3-one
CID 154826266
5-[[(2R,5S)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-4-(trifluoromethyl)diazinan-3-one
CID 154826267
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
5-chloro-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-1H-pyridazin-6-one
CID 146218674
4-[[1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219521
4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-5-methyl-1H-pyridazin-6-one
CID 160543529
6-[4-[3-[(2S)-2-(5-bromo-6-oxodiazinan-4-yl)oxypropoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 154826390
5-bromo-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-1H-pyridazin-6-one
CID 146219141
6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 154826173

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethoxy]-3-oxodiazinane-4-carbonitrile?
The IUPAC name of 5-[2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethoxy]-3-oxodiazinane-4-carbonitrile (CID 154826248) is 5-[2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethoxy]-3-oxodiazinane-4-carbonitrile.
What is the SMILES notation for 5-[2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethoxy]-3-oxodiazinane-4-carbonitrile?
The canonical SMILES for 5-[2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethoxy]-3-oxodiazinane-4-carbonitrile is N#CC1C(=O)NNCC1OCCOCCC(=O)N1CCN(c2ncc(Cl)cn2)CC1.
What is the InChIKey of 5-[2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethoxy]-3-oxodiazinane-4-carbonitrile?
The InChIKey is RYJGOSMCMRGWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN7O4/c19-13-10-21-18(22-11-13)26-4-2-25(3-5-26)16(27)1-6-29-7-8-30-15-12-23-24-17(28)14(15)9-20/h10-11,14-15,23H,1-8,12H2,(H,24,28).
What are the key properties of 5-[2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethoxy]-3-oxodiazinane-4-carbonitrile?
5-[2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethoxy]-3-oxodiazinane-4-carbonitrile has a molecular weight of 437.89 g/mol, XLogP of -0.66, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethoxy]-3-oxodiazinane-4-carbonitrile is sourced from PubChem (CID 154826248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).