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

C20H23N5O4S — CID 2470591

IUPAC2-(7-cyclopropyl-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(C3CC3)nc21
InChIInChI=1S/C20H23N5O4S/c1-3-8-25-17-15(19(27)24(2)20(25)28)18(23-16(22-17)12-6-7-12)30-11-14(26)21-10-13-5-4-9-29-13/h4-5,9,12H,3,6-8,10-11H2,1-2H3,(H,21,26)
InChIKeyCUWJXUKWMACTNH-UHFFFAOYSA-N
MW429.50 g/mol
LogP1.78
Rot. Bonds8

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

2-(7-cyclopropyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide (PubChem CID 2470591) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-(7-cyclopropyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(7-cyclopropyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
PubChem CID2470591
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC Name2-(7-cyclopropyl-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(C3CC3)nc21
InChIInChI=1S/C20H23N5O4S/c1-3-8-25-17-15(19(27)24(2)20(25)28)18(23-16(22-17)12-6-7-12)30-11-14(26)21-10-13-5-4-9-29-13/h4-5,9,12H,3,6-8,10-11H2,1-2H3,(H,21,26)
InChIKeyCUWJXUKWMACTNH-UHFFFAOYSA-N
XLogP1.78
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.78
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-(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
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
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
N-(3-fluorophenyl)-2-((2-(furan-2-yl)-6,8-dimethyl-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)thio)acetamide
CID 16814192

Frequently Asked Questions

What is the IUPAC name of 2-(7-cyclopropyl-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-cyclopropyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide (CID 2470591) is 2-(7-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C3CC3)nc21.
What is the InChIKey of 2-(7-cyclopropyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide?
The InChIKey is CUWJXUKWMACTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S/c1-3-8-25-17-15(19(27)24(2)20(25)28)18(23-16(22-17)12-6-7-12)30-11-14(26)21-10-13-5-4-9-29-13/h4-5,9,12H,3,6-8,10-11H2,1-2H3,(H,21,26).
What are the key properties of 2-(7-cyclopropyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide?
2-(7-cyclopropyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide has a molecular weight of 429.50 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-cyclopropyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 2470591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).