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

C23H25N5O5S — CID 22581523

IUPAC2-(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
SMILESCn1c(=O)c2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc(C3CCCC3)nc2n(C)c1=O
InChIInChI=1S/C23H25N5O5S/c1-27-20-18(22(30)28(2)23(27)31)21(26-19(25-20)13-5-3-4-6-13)34-12-17(29)24-14-7-8-15-16(11-14)33-10-9-32-15/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,24,29)
InChIKeyVDKDPMHEDFYOOI-UHFFFAOYSA-N
MW483.55 g/mol
LogP2.19
Rot. Bonds5

About 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

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 (PubChem CID 22581523) has the molecular formula C23H25N5O5S and a molecular weight of 483.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID22581523
Molecular FormulaC23H25N5O5S
Molecular Weight483.55 g/mol
Exact Mass483.16
IUPAC Name2-(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
SMILESCn1c(=O)c2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc(C3CCCC3)nc2n(C)c1=O
InChIInChI=1S/C23H25N5O5S/c1-27-20-18(22(30)28(2)23(27)31)21(26-19(25-20)13-5-3-4-6-13)34-12-17(29)24-14-7-8-15-16(11-14)33-10-9-32-15/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,24,29)
InChIKeyVDKDPMHEDFYOOI-UHFFFAOYSA-N
XLogP2.19
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(3-chlorophenyl)-2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 40860070
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-(1,3-benzodioxol-5-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 5223438
2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2,4-difluorophenyl)acetamide
CID 40859918
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-benzothiazol-2-yl)-2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 18561681
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-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 44827571
7-cyclohexyl-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16801264
7-cyclopentyl-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16812391
2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-fluorophenyl)acetamide
CID 7110294
7-cyclopentyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16801259

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(=O)c2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc(C3CCCC3)nc2n(C)c1=O.
What is the InChIKey of 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?
The InChIKey is VDKDPMHEDFYOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5S/c1-27-20-18(22(30)28(2)23(27)31)21(26-19(25-20)13-5-3-4-6-13)34-12-17(29)24-14-7-8-15-16(11-14)33-10-9-32-15/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,24,29).
What are the key properties of 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?
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 has a molecular weight of 483.55 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22581523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).