2-[7-(2,2-dimethylpropyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide

C20H25N5O4S — CID 5310441

IUPAC2-[7-(2,2-dimethylpropyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESCn1c(=O)c2c(SCC(=O)NCc3ccco3)nc(CC(C)(C)C)nc2n(C)c1=O
InChIInChI=1S/C20H25N5O4S/c1-20(2,3)9-13-22-16-15(18(27)25(5)19(28)24(16)4)17(23-13)30-11-14(26)21-10-12-7-6-8-29-12/h6-8H,9-11H2,1-5H3,(H,21,26)
InChIKeyQJOQWXLMMZBORZ-UHFFFAOYSA-N
MW431.52 g/mol
LogP1.62
Rot. Bonds6

About 2-[7-(2,2-dimethylpropyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide

2-[7-(2,2-dimethylpropyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide (PubChem CID 5310441) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-[7-(2,2-dimethylpropyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[7-(2,2-dimethylpropyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
PubChem CID5310441
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Name2-[7-(2,2-dimethylpropyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESCn1c(=O)c2c(SCC(=O)NCc3ccco3)nc(CC(C)(C)C)nc2n(C)c1=O
InChIInChI=1S/C20H25N5O4S/c1-20(2,3)9-13-22-16-15(18(27)25(5)19(28)24(16)4)17(23-13)30-11-14(26)21-10-12-7-6-8-29-12/h6-8H,9-11H2,1-5H3,(H,21,26)
InChIKeyQJOQWXLMMZBORZ-UHFFFAOYSA-N
XLogP1.62
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(4,6-diaminopyrimidin-2-ylthio)-N-(2-furylmethyl)acetamide
CID 2148140
4-Amino-2-{[(furan-2-ylmethyl)-carbamoyl]-methylsulfanyl}-pyrimidine-5-carboxylic acid ethyl ester
CID 653779
2-(7-cyclopropyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 2470591
2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 5310098
N-(furan-2-ylmethyl)-2-((2-(2-methoxyphenyl)-6,8-dimethyl-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)thio)acetamide
CID 18561734
2-((2-(Furan-2-yl)-6,8-dimethyl-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)thio)propanoic acid
CID 16194581
7-(furan-2-yl)-1,3-dimethyl-5-((3-(trifluoromethyl)benzyl)thio)pyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
CID 3235765
2-({6,8-Dimethyl-5,7-dioxo-2-phenyl-5H,6H,7H,8H-[1,3]diazino[4,5-D]pyrimidin-4-YL}sulfanyl)-N-[(furan-2-YL)methyl]acetamide
CID 16030670
2-((6,8-dimethyl-5,7-dioxo-2-(o-tolyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)thio)-N-(furan-2-ylmethyl)acetamide
CID 16030709
2-{[2-(2-Fluorophenyl)-6,8-dimethyl-5,7-dioxo-5H,6H,7H,8H-[1,3]diazino[4,5-D]pyrimidin-4-YL]sulfanyl}-N-[(furan-2-YL)methyl]acetamide
CID 16030772
N-(furan-2-ylmethylcarbamoyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 2566797
2-{[2-(2-chlorophenyl)-6,8-dimethyl-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]thio}-N-(2-furylmethyl)acetamide
CID 16030745

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2,2-dimethylpropyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[7-(2,2-dimethylpropyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide (CID 5310441) is 2-[7-(2,2-dimethylpropyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[7-(2,2-dimethylpropyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[7-(2,2-dimethylpropyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide is Cn1c(=O)c2c(SCC(=O)NCc3ccco3)nc(CC(C)(C)C)nc2n(C)c1=O.
What is the InChIKey of 2-[7-(2,2-dimethylpropyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The InChIKey is QJOQWXLMMZBORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-20(2,3)9-13-22-16-15(18(27)25(5)19(28)24(16)4)17(23-13)30-11-14(26)21-10-12-7-6-8-29-12/h6-8H,9-11H2,1-5H3,(H,21,26).
What are the key properties of 2-[7-(2,2-dimethylpropyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
2-[7-(2,2-dimethylpropyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide has a molecular weight of 431.52 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2,2-dimethylpropyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 5310441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).