2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide

C21H27N5O4S — CID 4826478

IUPAC2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESCCCn1c(=O)n(C)c(=O)c2c(SCC(=O)NCc3ccco3)nc(C(C)(C)C)nc21
InChIInChI=1S/C21H27N5O4S/c1-6-9-26-16-15(18(28)25(5)20(26)29)17(24-19(23-16)21(2,3)4)31-12-14(27)22-11-13-8-7-10-30-13/h7-8,10H,6,9,11-12H2,1-5H3,(H,22,27)
InChIKeyXSONVVWOHHGLJF-UHFFFAOYSA-N
MW445.55 g/mol
LogP2.20
Rot. Bonds7

About 2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide

2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide (PubChem CID 4826478) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is 2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
PubChem CID4826478
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Name2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESCCCn1c(=O)n(C)c(=O)c2c(SCC(=O)NCc3ccco3)nc(C(C)(C)C)nc21
InChIInChI=1S/C21H27N5O4S/c1-6-9-26-16-15(18(28)25(5)20(26)29)17(24-19(23-16)21(2,3)4)31-12-14(27)22-11-13-8-7-10-30-13/h7-8,10H,6,9,11-12H2,1-5H3,(H,22,27)
InChIKeyXSONVVWOHHGLJF-UHFFFAOYSA-N
XLogP2.20
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-phenylacetamide
CID 4794550
2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 5310098
7-tert-butyl-5-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 4804317
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 655299
2-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 44827593
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
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
N-(furan-2-ylmethyl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 860651
2-[[4,6-bis[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 3116887
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
CID 16544559
N-(furan-2-ylmethyl)-2-(3-methylquinoxalin-2-yl)sulfanylacetamide
CID 4218299
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

Frequently Asked Questions

What is the IUPAC name of 2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide (CID 4826478) is 2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide is CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)NCc3ccco3)nc(C(C)(C)C)nc21.
What is the InChIKey of 2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide?
The InChIKey is XSONVVWOHHGLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-6-9-26-16-15(18(28)25(5)20(26)29)17(24-19(23-16)21(2,3)4)31-12-14(27)22-11-13-8-7-10-30-13/h7-8,10H,6,9,11-12H2,1-5H3,(H,22,27).
What are the key properties of 2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide?
2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide has a molecular weight of 445.55 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 4826478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).