5-methyl-3-[[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one

C21H25N3O4 — CID 126940594

IUPAC5-methyl-3-[[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCc1cncn(CC2CCN(C(=O)C3Oc4ccccc4OC3C)CC2)c1=O
InChIInChI=1S/C21H25N3O4/c1-14-11-22-13-24(20(14)25)12-16-7-9-23(10-8-16)21(26)19-15(2)27-17-5-3-4-6-18(17)28-19/h3-6,11,13,15-16,19H,7-10,12H2,1-2H3
InChIKeyIXLVRMMPERQORB-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.02
Rot. Bonds3

About 5-methyl-3-[[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one

5-methyl-3-[[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126940594) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 5-methyl-3-[[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-3-[[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126940594
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name5-methyl-3-[[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCc1cncn(CC2CCN(C(=O)C3Oc4ccccc4OC3C)CC2)c1=O
InChIInChI=1S/C21H25N3O4/c1-14-11-22-13-24(20(14)25)12-16-7-9-23(10-8-16)21(26)19-15(2)27-17-5-3-4-6-18(17)28-19/h3-6,11,13,15-16,19H,7-10,12H2,1-2H3
InChIKeyIXLVRMMPERQORB-UHFFFAOYSA-N
XLogP2.02
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-methyl-3-[[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one with MolForge

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Related Compounds

[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 115775377
5-methyl-3-[[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126940641
3-[[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
CID 126940591
azepan-1-yl-[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 94061458
azepan-1-yl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 94061459
3-(cyclobutylmethyl)-5-methylpyrimidin-4-one
CID 126857617
N-[1-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]acetamide
CID 94351144
[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 18273478
1-[1-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]imidazolidin-2-one
CID 94628020
3-[[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
CID 126940597
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]methanone
CID 90566437
[4-(3-aminopropoxy)piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 119662439

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 5-methyl-3-[[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one (CID 126940594) is 5-methyl-3-[[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-methyl-3-[[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-methyl-3-[[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one is Cc1cncn(CC2CCN(C(=O)C3Oc4ccccc4OC3C)CC2)c1=O.
What is the InChIKey of 5-methyl-3-[[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is IXLVRMMPERQORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-14-11-22-13-24(20(14)25)12-16-7-9-23(10-8-16)21(26)19-15(2)27-17-5-3-4-6-18(17)28-19/h3-6,11,13,15-16,19H,7-10,12H2,1-2H3.
What are the key properties of 5-methyl-3-[[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one?
5-methyl-3-[[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 383.45 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126940594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).