2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide

C24H28N6O4S — CID 16578803

IUPAC2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
SMILESCn1c(=O)c2c(SCC(=O)Nc3cccc(N4CCCC4=O)c3)nc(C(C)(C)C)nc2n(C)c1=O
InChIInChI=1S/C24H28N6O4S/c1-24(2,3)22-26-19-18(21(33)29(5)23(34)28(19)4)20(27-22)35-13-16(31)25-14-8-6-9-15(12-14)30-11-7-10-17(30)32/h6,8-9,12H,7,10-11,13H2,1-5H3,(H,25,31)
InChIKeyRFKCSIKRUKFEAK-UHFFFAOYSA-N
MW496.59 g/mol
LogP2.18
Rot. Bonds5

About 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide

2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide (PubChem CID 16578803) has the molecular formula C24H28N6O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
PubChem CID16578803
Molecular FormulaC24H28N6O4S
Molecular Weight496.59 g/mol
Exact Mass496.19
IUPAC Name2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
SMILESCn1c(=O)c2c(SCC(=O)Nc3cccc(N4CCCC4=O)c3)nc(C(C)(C)C)nc2n(C)c1=O
InChIInChI=1S/C24H28N6O4S/c1-24(2,3)22-26-19-18(21(33)29(5)23(34)28(19)4)20(27-22)35-13-16(31)25-14-8-6-9-15(12-14)30-11-7-10-17(30)32/h6,8-9,12H,7,10-11,13H2,1-5H3,(H,25,31)
InChIKeyRFKCSIKRUKFEAK-UHFFFAOYSA-N
XLogP2.18
TPSA119.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide with MolForge

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Related Compounds

2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-propan-2-ylphenyl)acetamide
CID 24571260
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
CID 16544559
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 16544474
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
CID 16544616
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide
CID 16959220
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 37059324
2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-phenylacetamide
CID 4794550
2-(4-acetamidophenyl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 36562536
N-(3-chlorophenyl)-2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 40860070
2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-fluorophenyl)acetamide
CID 7110294
2-(2-fluorophenyl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 31717118
7-tert-butyl-1,3-dimethyl-5-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 51142001

Frequently Asked Questions

What is the IUPAC name of 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide?
The IUPAC name of 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide (CID 16578803) is 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide is Cn1c(=O)c2c(SCC(=O)Nc3cccc(N4CCCC4=O)c3)nc(C(C)(C)C)nc2n(C)c1=O.
What is the InChIKey of 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide?
The InChIKey is RFKCSIKRUKFEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4S/c1-24(2,3)22-26-19-18(21(33)29(5)23(34)28(19)4)20(27-22)35-13-16(31)25-14-8-6-9-15(12-14)30-11-7-10-17(30)32/h6,8-9,12H,7,10-11,13H2,1-5H3,(H,25,31).
What are the key properties of 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide?
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide has a molecular weight of 496.59 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide is sourced from PubChem (CID 16578803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).