4-chloro-5-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]diazinan-3-one

C18H26Cl2N6O4 — CID 154826300

IUPAC4-chloro-5-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]diazinan-3-one
SMILESC[C@@H](COC1CNNC(=O)C1Cl)OCCC(=O)N1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C18H26Cl2N6O4/c1-12(11-30-14-10-23-24-17(28)16(14)20)29-7-2-15(27)25-3-5-26(6-4-25)18-21-8-13(19)9-22-18/h8-9,12,14,16,23H,2-7,10-11H2,1H3,(H,24,28)/t12-,14?,16?/m0/s1
InChIKeyYVJPTUXKYNCVRP-YGONEPDPSA-N
MW461.35 g/mol
LogP0.20
Rot. Bonds8

About 4-chloro-5-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]diazinan-3-one

4-chloro-5-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]diazinan-3-one (PubChem CID 154826300) has the molecular formula C18H26Cl2N6O4 and a molecular weight of 461.35 g/mol. Its IUPAC name is 4-chloro-5-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]diazinan-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]diazinan-3-one
PubChem CID154826300
Molecular FormulaC18H26Cl2N6O4
Molecular Weight461.35 g/mol
Exact Mass460.14
IUPAC Name4-chloro-5-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]diazinan-3-one
SMILESC[C@@H](COC1CNNC(=O)C1Cl)OCCC(=O)N1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C18H26Cl2N6O4/c1-12(11-30-14-10-23-24-17(28)16(14)20)29-7-2-15(27)25-3-5-26(6-4-25)18-21-8-13(19)9-22-18/h8-9,12,14,16,23H,2-7,10-11H2,1H3,(H,24,28)/t12-,14?,16?/m0/s1
InChIKeyYVJPTUXKYNCVRP-YGONEPDPSA-N
XLogP0.20
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethoxy]-3-oxodiazinane-4-carbonitrile
CID 154826248
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-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]diazinan-3-one
CID 154826180
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,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-4-(trifluoromethyl)diazinan-3-one
CID 154826266
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
4-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-4-methoxybutoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 155416197
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
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
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
5-[1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yloxy]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
CID 153446863

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]diazinan-3-one?
The IUPAC name of 4-chloro-5-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]diazinan-3-one (CID 154826300) is 4-chloro-5-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]diazinan-3-one.
What is the SMILES notation for 4-chloro-5-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]diazinan-3-one?
The canonical SMILES for 4-chloro-5-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]diazinan-3-one is C[C@@H](COC1CNNC(=O)C1Cl)OCCC(=O)N1CCN(c2ncc(Cl)cn2)CC1.
What is the InChIKey of 4-chloro-5-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]diazinan-3-one?
The InChIKey is YVJPTUXKYNCVRP-YGONEPDPSA-N. The full InChI is InChI=1S/C18H26Cl2N6O4/c1-12(11-30-14-10-23-24-17(28)16(14)20)29-7-2-15(27)25-3-5-26(6-4-25)18-21-8-13(19)9-22-18/h8-9,12,14,16,23H,2-7,10-11H2,1H3,(H,24,28)/t12-,14?,16?/m0/s1.
What are the key properties of 4-chloro-5-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]diazinan-3-one?
4-chloro-5-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]diazinan-3-one has a molecular weight of 461.35 g/mol, XLogP of 0.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]diazinan-3-one is sourced from PubChem (CID 154826300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).