2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide

C16H19N5O3S — CID 16600197

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
SMILESNc1cc(N)nc(SCC(=O)NCCc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C16H19N5O3S/c17-13-8-14(18)21-16(20-13)25-9-15(22)19-4-3-10-1-2-11-12(7-10)24-6-5-23-11/h1-2,7-8H,3-6,9H2,(H,19,22)(H4,17,18,20,21)
InChIKeyAXEYPJSSPDEXLT-UHFFFAOYSA-N
MW361.43 g/mol
LogP0.86
Rot. Bonds6

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide (PubChem CID 16600197) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
PubChem CID16600197
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
SMILESNc1cc(N)nc(SCC(=O)NCCc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C16H19N5O3S/c17-13-8-14(18)21-16(20-13)25-9-15(22)19-4-3-10-1-2-11-12(7-10)24-6-5-23-11/h1-2,7-8H,3-6,9H2,(H,19,22)(H4,17,18,20,21)
InChIKeyAXEYPJSSPDEXLT-UHFFFAOYSA-N
XLogP0.86
TPSA125.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide with MolForge

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18141204
N-[2-(4-chlorophenyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 2708663
2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide;hydrochloride
CID 119266692
3-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide;hydrochloride
CID 119266691
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24607977
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 16599387
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobutanoic acid
CID 9152135
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(methylamino)acetamide
CID 24694943
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2708596
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 16599963
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetamide
CID 16592616
2-(7-chloro-4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 16599781

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide (CID 16600197) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide is Nc1cc(N)nc(SCC(=O)NCCc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
The InChIKey is AXEYPJSSPDEXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c17-13-8-14(18)21-16(20-13)25-9-15(22)19-4-3-10-1-2-11-12(7-10)24-6-5-23-11/h1-2,7-8H,3-6,9H2,(H,19,22)(H4,17,18,20,21).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide has a molecular weight of 361.43 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide is sourced from PubChem (CID 16600197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).