5,6-dimethyl-3-[2-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-oxoethyl]pyrimidin-4-one

C18H23N5O3 — CID 100642595

IUPAC5,6-dimethyl-3-[2-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-oxoethyl]pyrimidin-4-one
SMILESCc1ccc(O[C@H]2CCCN(C(=O)Cn3cnc(C)c(C)c3=O)C2)nn1
InChIInChI=1S/C18H23N5O3/c1-12-6-7-16(21-20-12)26-15-5-4-8-22(9-15)17(24)10-23-11-19-14(3)13(2)18(23)25/h6-7,11,15H,4-5,8-10H2,1-3H3/t15-/m0/s1
InChIKeyKXKWISLXBAKNEV-HNNXBMFYSA-N
MW357.41 g/mol
LogP1.03
Rot. Bonds4

About 5,6-dimethyl-3-[2-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-oxoethyl]pyrimidin-4-one

5,6-dimethyl-3-[2-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-oxoethyl]pyrimidin-4-one (PubChem CID 100642595) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 5,6-dimethyl-3-[2-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-oxoethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-[2-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-oxoethyl]pyrimidin-4-one
PubChem CID100642595
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name5,6-dimethyl-3-[2-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-oxoethyl]pyrimidin-4-one
SMILESCc1ccc(O[C@H]2CCCN(C(=O)Cn3cnc(C)c(C)c3=O)C2)nn1
InChIInChI=1S/C18H23N5O3/c1-12-6-7-16(21-20-12)26-15-5-4-8-22(9-15)17(24)10-23-11-19-14(3)13(2)18(23)25/h6-7,11,15H,4-5,8-10H2,1-3H3/t15-/m0/s1
InChIKeyKXKWISLXBAKNEV-HNNXBMFYSA-N
XLogP1.03
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5,6-dimethyl-3-[2-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-oxoethyl]pyrimidin-4-one with MolForge

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Related Compounds

3-[2-[(3R)-3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one
CID 100654793
2-chloro-1-[3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]ethanone
CID 110208245
3-chloro-1-[3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]propan-1-one
CID 110208246
5,6-dimethyl-3-[2-oxo-2-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethyl]pyrimidin-4-one
CID 121150592
5,6-dimethyl-3-[2-oxo-2-[(3S)-3-phenylazepan-1-yl]ethyl]pyrimidin-4-one
CID 129354905
[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-morpholin-4-ylmethanone
CID 100643748
1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone
CID 100643060
(4-methylpiperazin-1-yl)-[(3R)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]methanone
CID 100643728
3-[(3S)-1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 100755211
1-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]-2-pyrazol-1-ylethanone
CID 100627527
3-[(3R)-3-(6-methylpyridazin-3-yl)oxypiperidine-1-carbonyl]-1H-pyridin-2-one
CID 100641225
2-[1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252469

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[2-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-oxoethyl]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-[2-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-oxoethyl]pyrimidin-4-one (CID 100642595) is 5,6-dimethyl-3-[2-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-oxoethyl]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-[2-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-oxoethyl]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-[2-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-oxoethyl]pyrimidin-4-one is Cc1ccc(O[C@H]2CCCN(C(=O)Cn3cnc(C)c(C)c3=O)C2)nn1.
What is the InChIKey of 5,6-dimethyl-3-[2-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-oxoethyl]pyrimidin-4-one?
The InChIKey is KXKWISLXBAKNEV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-12-6-7-16(21-20-12)26-15-5-4-8-22(9-15)17(24)10-23-11-19-14(3)13(2)18(23)25/h6-7,11,15H,4-5,8-10H2,1-3H3/t15-/m0/s1.
What are the key properties of 5,6-dimethyl-3-[2-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-oxoethyl]pyrimidin-4-one?
5,6-dimethyl-3-[2-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-oxoethyl]pyrimidin-4-one has a molecular weight of 357.41 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[2-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-oxoethyl]pyrimidin-4-one is sourced from PubChem (CID 100642595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).