2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C21H24N4O2S — CID 112804255

IUPAC2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCN(Cc1nc(N)c2c3c(sc2n1)CCCC3)CC1COc2ccccc2O1
InChIInChI=1S/C21H24N4O2S/c1-25(10-13-12-26-15-7-3-4-8-16(15)27-13)11-18-23-20(22)19-14-6-2-5-9-17(14)28-21(19)24-18/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H2,22,23,24)
InChIKeyLAHPOEOYAFKVCK-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.42
Rot. Bonds4

About 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 112804255) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID112804255
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCN(Cc1nc(N)c2c3c(sc2n1)CCCC3)CC1COc2ccccc2O1
InChIInChI=1S/C21H24N4O2S/c1-25(10-13-12-26-15-7-3-4-8-16(15)27-13)11-18-23-20(22)19-14-6-2-5-9-17(14)28-21(19)24-18/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H2,22,23,24)
InChIKeyLAHPOEOYAFKVCK-UHFFFAOYSA-N
XLogP3.42
TPSA73.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

2-[[(2-chlorophenyl)methyl-methylamino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18124317
2-[[furan-2-ylmethyl(methyl)amino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18124355
2-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18124587
5-[[prop-2-ynyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 167801472
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 55459502
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
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]methanamine
CID 55354062
1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-N-methylmethanamine
CID 99929648
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-N-methylmethanamine
CID 77091119
2-[(4-nitrophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 14639127
[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 51300695
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
CID 46562184

Frequently Asked Questions

What is the IUPAC name of 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 112804255) is 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CN(Cc1nc(N)c2c3c(sc2n1)CCCC3)CC1COc2ccccc2O1.
What is the InChIKey of 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is LAHPOEOYAFKVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-25(10-13-12-26-15-7-3-4-8-16(15)27-13)11-18-23-20(22)19-14-6-2-5-9-17(14)28-21(19)24-18/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H2,22,23,24).
What are the key properties of 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 396.52 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 112804255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).