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

C20H27ClN6O4 — CID 160543529

IUPAC4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-5-methyl-1H-pyridazin-6-one
SMILESCC[C@@H](COCCC(=O)N1CCN(c2ncc(Cl)cn2)CC1)Oc1cn[nH]c(=O)c1C
InChIInChI=1S/C20H27ClN6O4/c1-3-16(31-17-12-24-25-19(29)14(17)2)13-30-9-4-18(28)26-5-7-27(8-6-26)20-22-10-15(21)11-23-20/h10-12,16H,3-9,13H2,1-2H3,(H,25,29)/t16-/m0/s1
InChIKeyYIACHTCMEVHEKL-INIZCTEOSA-N
MW450.93 g/mol
LogP1.43
Rot. Bonds9

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

4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-5-methyl-1H-pyridazin-6-one (PubChem CID 160543529) has the molecular formula C20H27ClN6O4 and a molecular weight of 450.93 g/mol. Its IUPAC name is 4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-5-methyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-5-methyl-1H-pyridazin-6-one
PubChem CID160543529
Molecular FormulaC20H27ClN6O4
Molecular Weight450.93 g/mol
Exact Mass450.18
IUPAC Name4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-5-methyl-1H-pyridazin-6-one
SMILESCC[C@@H](COCCC(=O)N1CCN(c2ncc(Cl)cn2)CC1)Oc1cn[nH]c(=O)c1C
InChIInChI=1S/C20H27ClN6O4/c1-3-16(31-17-12-24-25-19(29)14(17)2)13-30-9-4-18(28)26-5-7-27(8-6-26)20-22-10-15(21)11-23-20/h10-12,16H,3-9,13H2,1-2H3,(H,25,29)/t16-/m0/s1
InChIKeyYIACHTCMEVHEKL-INIZCTEOSA-N
XLogP1.43
TPSA113.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 51.43
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

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
5-methyl-4-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]butan-2-yl]oxy-1H-pyridazin-6-one
CID 158529969
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
6-[4-[3-[(2R)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 161148565
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-[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
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-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethoxy]-5-methyl-1H-pyridazin-6-one
CID 158463784
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)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-4-methoxybutoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 155416197
5-methyl-4-[[(2S)-1-[3-[4-(5-methylpyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]amino]-1H-pyridazin-6-one
CID 157310230
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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-5-methyl-1H-pyridazin-6-one?
The IUPAC name of 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) is 4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-5-methyl-1H-pyridazin-6-one.
What is the SMILES notation for 4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-5-methyl-1H-pyridazin-6-one?
The canonical SMILES for 4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-5-methyl-1H-pyridazin-6-one is CC[C@@H](COCCC(=O)N1CCN(c2ncc(Cl)cn2)CC1)Oc1cn[nH]c(=O)c1C.
What is the InChIKey of 4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-5-methyl-1H-pyridazin-6-one?
The InChIKey is YIACHTCMEVHEKL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27ClN6O4/c1-3-16(31-17-12-24-25-19(29)14(17)2)13-30-9-4-18(28)26-5-7-27(8-6-26)20-22-10-15(21)11-23-20/h10-12,16H,3-9,13H2,1-2H3,(H,25,29)/t16-/m0/s1.
What are the key properties of 4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-5-methyl-1H-pyridazin-6-one?
4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-5-methyl-1H-pyridazin-6-one has a molecular weight of 450.93 g/mol, XLogP of 1.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-5-methyl-1H-pyridazin-6-one is sourced from PubChem (CID 160543529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).