2-[[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-4-ethyl-1H-pyrimidin-6-one

C17H21N3O3 — CID 136902514

IUPAC2-[[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(CN(C)C[C@@H]2COc3ccccc3O2)n1
InChIInChI=1S/C17H21N3O3/c1-3-12-8-17(21)19-16(18-12)10-20(2)9-13-11-22-14-6-4-5-7-15(14)23-13/h4-8,13H,3,9-11H2,1-2H3,(H,18,19,21)/t13-/m1/s1
InChIKeyNNFMVTXMHVRFIQ-CYBMUJFWSA-N
MW315.37 g/mol
LogP1.60
Rot. Bonds5

About 2-[[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-4-ethyl-1H-pyrimidin-6-one

2-[[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-4-ethyl-1H-pyrimidin-6-one (PubChem CID 136902514) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-4-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-4-ethyl-1H-pyrimidin-6-one
PubChem CID136902514
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-[[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(CN(C)C[C@@H]2COc3ccccc3O2)n1
InChIInChI=1S/C17H21N3O3/c1-3-12-8-17(21)19-16(18-12)10-20(2)9-13-11-22-14-6-4-5-7-15(14)23-13/h4-8,13H,3,9-11H2,1-2H3,(H,18,19,21)/t13-/m1/s1
InChIKeyNNFMVTXMHVRFIQ-CYBMUJFWSA-N
XLogP1.60
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-4-ethyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]methanamine
CID 55354062
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 47016247
1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine
CID 95724058
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3H-quinazolin-4-one
CID 136816752
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-N-methylmethanamine
CID 77091119
4-[[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-1H-pyrazole-5-carboxylic acid
CID 95554956
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
2-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
CID 8773816
3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 3064428
1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-N-methylmethanamine
CID 39895302
1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]methanamine
CID 99819546
1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]methanamine
CID 99819545

Frequently Asked Questions

What is the IUPAC name of 2-[[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-4-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-4-ethyl-1H-pyrimidin-6-one (CID 136902514) is 2-[[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-4-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-4-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-4-ethyl-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(CN(C)C[C@@H]2COc3ccccc3O2)n1.
What is the InChIKey of 2-[[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-4-ethyl-1H-pyrimidin-6-one?
The InChIKey is NNFMVTXMHVRFIQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-3-12-8-17(21)19-16(18-12)10-20(2)9-13-11-22-14-6-4-5-7-15(14)23-13/h4-8,13H,3,9-11H2,1-2H3,(H,18,19,21)/t13-/m1/s1.
What are the key properties of 2-[[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-4-ethyl-1H-pyrimidin-6-one?
2-[[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-4-ethyl-1H-pyrimidin-6-one has a molecular weight of 315.37 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-4-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136902514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).