N-(1,3-benzodioxol-5-yl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide

C17H19N3O5S — CID 135543427

IUPACN-(1,3-benzodioxol-5-yl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESCC(C)Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc(O)cc1=O
InChIInChI=1S/C17H19N3O5S/c1-10(2)7-20-16(23)6-14(21)19-17(20)26-8-15(22)18-11-3-4-12-13(5-11)25-9-24-12/h3-6,10,21H,7-9H2,1-2H3,(H,18,22)
InChIKeyWIKMXXVIIBOHNL-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.06
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 135543427) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
PubChem CID135543427
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESCC(C)Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc(O)cc1=O
InChIInChI=1S/C17H19N3O5S/c1-10(2)7-20-16(23)6-14(21)19-17(20)26-8-15(22)18-11-3-4-12-13(5-11)25-9-24-12/h3-6,10,21H,7-9H2,1-2H3,(H,18,22)
InChIKeyWIKMXXVIIBOHNL-UHFFFAOYSA-N
XLogP2.06
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 2049754
2-((4-amino-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)-N-(benzo[d][1,3]dioxol-5-yl)acetamide
CID 7196788
2,5-dioxo-1-phenylpyrrolidin-3-yl N'-1,3-benzodioxol-5-yl-N-methylcarbamimidothioate
CID 652180
N-(1,3-benzodioxol-5-yl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2052841
N-(1,3-benzodioxol-5-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2058790
(2Z)-N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 2882683
(2Z)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 2998018
(2Z)-2-(1,3-benzodioxol-5-ylimino)-N-(4-fluorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 2998276
(2Z)-2-(1,3-benzodioxol-5-ylimino)-N-(2-fluorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3139998
(E)-N-(benzo[d][1,3]dioxol-5-yl)-2-(3-ethyl-2-(ethylimino)-4-oxothiazolidin-5-yl)acetamide
CID 3157888
N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-((3-ethyl-6-methyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 3239791
N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-((3,6-dimethyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 3240264

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide (CID 135543427) is N-(1,3-benzodioxol-5-yl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide is CC(C)Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc(O)cc1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide?
The InChIKey is WIKMXXVIIBOHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-10(2)7-20-16(23)6-14(21)19-17(20)26-8-15(22)18-11-3-4-12-13(5-11)25-9-24-12/h3-6,10,21H,7-9H2,1-2H3,(H,18,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 377.42 g/mol, XLogP of 2.06, 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-yl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 135543427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).