6-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione

C21H25N3O5 — CID 26045062

IUPAC6-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C21H25N3O5/c1-22-16(12-19(25)23(2)21(22)27)13-24-7-5-14(6-8-24)20(26)15-3-4-17-18(11-15)29-10-9-28-17/h3-4,11-12,14H,5-10,13H2,1-2H3
InChIKeyBYTWWYPHLKFVLC-UHFFFAOYSA-N
MW399.45 g/mol
LogP0.95
Rot. Bonds4

About 6-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione

6-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 26045062) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 6-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID26045062
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name6-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C21H25N3O5/c1-22-16(12-19(25)23(2)21(22)27)13-24-7-5-14(6-8-24)20(26)15-3-4-17-18(11-15)29-10-9-28-17/h3-4,11-12,14H,5-10,13H2,1-2H3
InChIKeyBYTWWYPHLKFVLC-UHFFFAOYSA-N
XLogP0.95
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione with MolForge

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Related Compounds

1,3-dimethyl-6-[[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]methyl]pyrimidine-2,4-dione
CID 55703742
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methanone
CID 25469740
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methanone
CID 71845950
2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 18142936
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(2-phenoxyethyl)piperidin-4-yl]methanone
CID 17450839
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
7-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42934090
[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 60523709
[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 17444810
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(oxan-2-ylmethyl)piperidin-4-yl]methanone
CID 134051169
[1-(1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 18142951
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanone
CID 25474147

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione (CID 26045062) is 6-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione is Cn1c(CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc(=O)n(C)c1=O.
What is the InChIKey of 6-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is BYTWWYPHLKFVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-22-16(12-19(25)23(2)21(22)27)13-24-7-5-14(6-8-24)20(26)15-3-4-17-18(11-15)29-10-9-28-17/h3-4,11-12,14H,5-10,13H2,1-2H3.
What are the key properties of 6-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione?
6-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 399.45 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 26045062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).