5-chloro-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-1H-pyridazin-6-one

C18H22Cl2N6O4 — CID 146218674

IUPAC5-chloro-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-1H-pyridazin-6-one
SMILESC[C@@H](COCCC(=O)N1CCN(c2ncc(Cl)cn2)CC1)Oc1cn[nH]c(=O)c1Cl
InChIInChI=1S/C18H22Cl2N6O4/c1-12(30-14-10-23-24-17(28)16(14)20)11-29-7-2-15(27)25-3-5-26(6-4-25)18-21-8-13(19)9-22-18/h8-10,12H,2-7,11H2,1H3,(H,24,28)/t12-/m0/s1
InChIKeyMABKYRSCUUBBBP-LBPRGKRZSA-N
MW457.32 g/mol
LogP1.39
Rot. Bonds8

About 5-chloro-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-1H-pyridazin-6-one

5-chloro-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-1H-pyridazin-6-one (PubChem CID 146218674) has the molecular formula C18H22Cl2N6O4 and a molecular weight of 457.32 g/mol. Its IUPAC name is 5-chloro-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-1H-pyridazin-6-one
PubChem CID146218674
Molecular FormulaC18H22Cl2N6O4
Molecular Weight457.32 g/mol
Exact Mass456.11
IUPAC Name5-chloro-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-1H-pyridazin-6-one
SMILESC[C@@H](COCCC(=O)N1CCN(c2ncc(Cl)cn2)CC1)Oc1cn[nH]c(=O)c1Cl
InChIInChI=1S/C18H22Cl2N6O4/c1-12(30-14-10-23-24-17(28)16(14)20)11-29-7-2-15(27)25-3-5-26(6-4-25)18-21-8-13(19)9-22-18/h8-10,12H,2-7,11H2,1H3,(H,24,28)/t12-/m0/s1
InChIKeyMABKYRSCUUBBBP-LBPRGKRZSA-N
XLogP1.39
TPSA113.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-[(2R)-1-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218885
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-[[(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-[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
5-chloro-4-[methyl-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one
CID 146484091
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-[1-methoxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218460
5-chloro-4-[[(1S,3S)-3-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-2-oxocyclopentyl]methoxy]-1H-pyridazin-6-one
CID 175093077
4-[(2R)-7-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-1-methoxy-7-oxoheptan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146231737
4-[1-[3-[4-[5-(aminomethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yloxy]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218947

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-1H-pyridazin-6-one?
The IUPAC name of 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) is 5-chloro-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-1H-pyridazin-6-one is C[C@@H](COCCC(=O)N1CCN(c2ncc(Cl)cn2)CC1)Oc1cn[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-1H-pyridazin-6-one?
The InChIKey is MABKYRSCUUBBBP-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22Cl2N6O4/c1-12(30-14-10-23-24-17(28)16(14)20)11-29-7-2-15(27)25-3-5-26(6-4-25)18-21-8-13(19)9-22-18/h8-10,12H,2-7,11H2,1H3,(H,24,28)/t12-/m0/s1.
What are the key properties of 5-chloro-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-1H-pyridazin-6-one?
5-chloro-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-1H-pyridazin-6-one has a molecular weight of 457.32 g/mol, XLogP of 1.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-1H-pyridazin-6-one is sourced from PubChem (CID 146218674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).