N-(1,3-benzodioxol-5-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

C18H17N5O5S — CID 5223438

IUPACN-(1,3-benzodioxol-5-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C18H17N5O5S/c1-9-19-15-14(17(25)23(3)18(26)22(15)2)16(20-9)29-7-13(24)21-10-4-5-11-12(6-10)28-8-27-11/h4-6H,7-8H2,1-3H3,(H,21,24)
InChIKeyVQWJTFMCNTXLJY-UHFFFAOYSA-N
MW415.43 g/mol
LogP0.80
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (PubChem CID 5223438) has the molecular formula C18H17N5O5S and a molecular weight of 415.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
PubChem CID5223438
Molecular FormulaC18H17N5O5S
Molecular Weight415.43 g/mol
Exact Mass415.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C18H17N5O5S/c1-9-19-15-14(17(25)23(3)18(26)22(15)2)16(20-9)29-7-13(24)21-10-4-5-11-12(6-10)28-8-27-11/h4-6H,7-8H2,1-3H3,(H,21,24)
InChIKeyVQWJTFMCNTXLJY-UHFFFAOYSA-N
XLogP0.80
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-(1,3-benzodioxol-5-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-(4-bromophenyl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 3303693
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-(1,3-benzodioxol-5-yl)-2-(7-cyclopropyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 4786772
N-(2-fluorophenyl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 3367147
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 5310185
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-(1,3-benzodioxol-5-yl)-2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 1429584
N-(1,3-benzodioxol-5-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2003199
N-(1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 16814114
2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-fluorophenyl)acetamide
CID 7110294

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (CID 5223438) is N-(1,3-benzodioxol-5-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is Cc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The InChIKey is VQWJTFMCNTXLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O5S/c1-9-19-15-14(17(25)23(3)18(26)22(15)2)16(20-9)29-7-13(24)21-10-4-5-11-12(6-10)28-8-27-11/h4-6H,7-8H2,1-3H3,(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide has a molecular weight of 415.43 g/mol, XLogP of 0.80, 4 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-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is sourced from PubChem (CID 5223438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).