ethyl 4-[2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate

C23H26N6O5S — CID 16800716

IUPACethyl 4-[2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nc(-c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)CC1
InChIInChI=1S/C23H26N6O5S/c1-4-34-23(33)29-12-10-28(11-13-29)16(30)14-35-20-17-19(26(2)22(32)27(3)21(17)31)24-18(25-20)15-8-6-5-7-9-15/h5-9H,4,10-14H2,1-3H3
InChIKeyDPUCODGQBQMIQU-UHFFFAOYSA-N
MW498.57 g/mol
LogP1.09
Rot. Bonds5

About ethyl 4-[2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate

ethyl 4-[2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate (PubChem CID 16800716) has the molecular formula C23H26N6O5S and a molecular weight of 498.57 g/mol. Its IUPAC name is ethyl 4-[2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate
PubChem CID16800716
Molecular FormulaC23H26N6O5S
Molecular Weight498.57 g/mol
Exact Mass498.17
IUPAC Nameethyl 4-[2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nc(-c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)CC1
InChIInChI=1S/C23H26N6O5S/c1-4-34-23(33)29-12-10-28(11-13-29)16(30)14-35-20-17-19(26(2)22(32)27(3)21(17)31)24-18(25-20)15-8-6-5-7-9-15/h5-9H,4,10-14H2,1-3H3
InChIKeyDPUCODGQBQMIQU-UHFFFAOYSA-N
XLogP1.09
TPSA119.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

5-ethylsulfanyl-1,3-dimethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110414
7-(4-methoxyphenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16800720
1,3-dimethyl-7-(2-methylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 24982103
7-(3-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 40864702
7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16812399
2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 40998171
1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 40864824
2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 22581331
7-cyclopropyl-1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 5310432
2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 18561706
N-(3,4-dimethoxyphenyl)-2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 18553683
N-benzyl-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 6619681

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate (CID 16800716) is ethyl 4-[2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSc2nc(-c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)CC1.
What is the InChIKey of ethyl 4-[2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate?
The InChIKey is DPUCODGQBQMIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O5S/c1-4-34-23(33)29-12-10-28(11-13-29)16(30)14-35-20-17-19(26(2)22(32)27(3)21(17)31)24-18(25-20)15-8-6-5-7-9-15/h5-9H,4,10-14H2,1-3H3.
What are the key properties of ethyl 4-[2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate?
ethyl 4-[2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate has a molecular weight of 498.57 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 16800716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).