6-[[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-1H-pyrimidine-2,4-dione

C21H30N4O3 — CID 97277717

IUPAC6-[[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-1H-pyrimidine-2,4-dione
SMILESCOc1ccccc1CCN1CCC[C@@H](CN(C)Cc2cc(=O)[nH]c(=O)[nH]2)C1
InChIInChI=1S/C21H30N4O3/c1-24(15-18-12-20(26)23-21(27)22-18)13-16-6-5-10-25(14-16)11-9-17-7-3-4-8-19(17)28-2/h3-4,7-8,12,16H,5-6,9-11,13-15H2,1-2H3,(H2,22,23,26,27)/t16-/m0/s1
InChIKeyFSTDBLSARRXRCZ-INIZCTEOSA-N
MW386.50 g/mol
LogP1.46
Rot. Bonds8

About 6-[[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-1H-pyrimidine-2,4-dione

6-[[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 97277717) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 6-[[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-1H-pyrimidine-2,4-dione
PubChem CID97277717
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name6-[[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-1H-pyrimidine-2,4-dione
SMILESCOc1ccccc1CCN1CCC[C@@H](CN(C)Cc2cc(=O)[nH]c(=O)[nH]2)C1
InChIInChI=1S/C21H30N4O3/c1-24(15-18-12-20(26)23-21(27)22-18)13-16-6-5-10-25(14-16)11-9-17-7-3-4-8-19(17)28-2/h3-4,7-8,12,16H,5-6,9-11,13-15H2,1-2H3,(H2,22,23,26,27)/t16-/m0/s1
InChIKeyFSTDBLSARRXRCZ-INIZCTEOSA-N
XLogP1.46
TPSA81.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

2-[[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-5-methoxy-1H-pyridin-4-one
CID 72877232
1-[4-[[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone
CID 29029788
1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine
CID 29000140
1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine
CID 31018719
N-[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylsulfamoyl]-N-methylethanamine
CID 97282112
2-methoxy-6-[[methyl-[[1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]amino]methyl]phenol
CID 45244943
N'-[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide
CID 42287360
N'-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide
CID 23723725
4-[4-[[[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenyl]but-3-yn-1-ol
CID 45230293
N-[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
CID 25305282
1-[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-3-phenylurea
CID 26391346
N-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N,1,2,5-tetramethylpyrrole-3-carboxamide
CID 72845348

Frequently Asked Questions

What is the IUPAC name of 6-[[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-1H-pyrimidine-2,4-dione (CID 97277717) is 6-[[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-1H-pyrimidine-2,4-dione is COc1ccccc1CCN1CCC[C@@H](CN(C)Cc2cc(=O)[nH]c(=O)[nH]2)C1.
What is the InChIKey of 6-[[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is FSTDBLSARRXRCZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-24(15-18-12-20(26)23-21(27)22-18)13-16-6-5-10-25(14-16)11-9-17-7-3-4-8-19(17)28-2/h3-4,7-8,12,16H,5-6,9-11,13-15H2,1-2H3,(H2,22,23,26,27)/t16-/m0/s1.
What are the key properties of 6-[[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-1H-pyrimidine-2,4-dione?
6-[[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 386.50 g/mol, XLogP of 1.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 97277717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).