N-(1,3-benzodioxol-5-ylmethyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-ethylacetamide

C16H19N5O3S — CID 8806585

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-ethylacetamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nc(N)cc(N)n1
InChIInChI=1S/C16H19N5O3S/c1-2-21(7-10-3-4-11-12(5-10)24-9-23-11)15(22)8-25-16-19-13(17)6-14(18)20-16/h3-6H,2,7-9H2,1H3,(H4,17,18,19,20)
InChIKeyRNFYRDJEYSABOR-UHFFFAOYSA-N
MW361.43 g/mol
LogP1.51
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-ethylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-ethylacetamide (PubChem CID 8806585) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-ethylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-ethylacetamide
PubChem CID8806585
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-ethylacetamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nc(N)cc(N)n1
InChIInChI=1S/C16H19N5O3S/c1-2-21(7-10-3-4-11-12(5-10)24-9-23-11)15(22)8-25-16-19-13(17)6-14(18)20-16/h3-6H,2,7-9H2,1H3,(H4,17,18,19,20)
InChIKeyRNFYRDJEYSABOR-UHFFFAOYSA-N
XLogP1.51
TPSA116.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-pyrimidin-2-ylsulfanylacetamide
CID 9202279
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8582050
2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 115573207
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanyl-N-ethylacetamide
CID 8842844
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-ethylacetamide
CID 55402339
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24573502
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methoxybutanamide;hydrochloride
CID 120587229
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
CID 54874683
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[2-(furan-2-yl)quinazolin-4-yl]sulfanylacetamide
CID 24585506
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentyl-N-ethylacetamide
CID 78801312
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 9341742

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-ethylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-ethylacetamide (CID 8806585) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-ethylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-ethylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-ethylacetamide is CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nc(N)cc(N)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-ethylacetamide?
The InChIKey is RNFYRDJEYSABOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c1-2-21(7-10-3-4-11-12(5-10)24-9-23-11)15(22)8-25-16-19-13(17)6-14(18)20-16/h3-6H,2,7-9H2,1H3,(H4,17,18,19,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-ethylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-ethylacetamide has a molecular weight of 361.43 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-ethylacetamide is sourced from PubChem (CID 8806585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).