N-(1,3-benzodioxol-5-yl)-2-(7-cyclopropyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

C22H23N5O5S — CID 4786772

IUPACN-(1,3-benzodioxol-5-yl)-2-(7-cyclopropyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCCCn1c(=O)n(C)c(=O)c2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc(C3CC3)nc21
InChIInChI=1S/C22H23N5O5S/c1-3-8-27-19-17(21(29)26(2)22(27)30)20(25-18(24-19)12-4-5-12)33-10-16(28)23-13-6-7-14-15(9-13)32-11-31-14/h6-7,9,12H,3-5,8,10-11H2,1-2H3,(H,23,28)
InChIKeyOJZZEMCYXNCEHF-UHFFFAOYSA-N
MW469.52 g/mol
LogP2.24
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-(7-cyclopropyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-(7-cyclopropyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (PubChem CID 4786772) has the molecular formula C22H23N5O5S and a molecular weight of 469.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(7-cyclopropyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(7-cyclopropyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
PubChem CID4786772
Molecular FormulaC22H23N5O5S
Molecular Weight469.52 g/mol
Exact Mass469.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(7-cyclopropyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCCCn1c(=O)n(C)c(=O)c2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc(C3CC3)nc21
InChIInChI=1S/C22H23N5O5S/c1-3-8-27-19-17(21(29)26(2)22(27)30)20(25-18(24-19)12-4-5-12)33-10-16(28)23-13-6-7-14-15(9-13)32-11-31-14/h6-7,9,12H,3-5,8,10-11H2,1-2H3,(H,23,28)
InChIKeyOJZZEMCYXNCEHF-UHFFFAOYSA-N
XLogP2.24
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 22581523
N-(1,3-benzodioxol-5-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 5223438
N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 16814217
N-(1,3-benzodioxol-5-yl)-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 44827571
N-(3-chlorophenyl)-2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 40860070
2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-phenylacetamide
CID 4794550
2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 22581481
N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3212523
N-(1,3-benzodioxol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18134187
N-(1,3-benzodioxol-5-yl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 1138708
2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 16520569
N-(2,5-dimethylpyrazol-3-yl)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 24568174

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(7-cyclopropyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(7-cyclopropyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (CID 4786772) is N-(1,3-benzodioxol-5-yl)-2-(7-cyclopropyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(7-cyclopropyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(7-cyclopropyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc(C3CC3)nc21.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(7-cyclopropyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The InChIKey is OJZZEMCYXNCEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5S/c1-3-8-27-19-17(21(29)26(2)22(27)30)20(25-18(24-19)12-4-5-12)33-10-16(28)23-13-6-7-14-15(9-13)32-11-31-14/h6-7,9,12H,3-5,8,10-11H2,1-2H3,(H,23,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(7-cyclopropyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-(7-cyclopropyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide has a molecular weight of 469.52 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(7-cyclopropyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is sourced from PubChem (CID 4786772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).