methyl 4-[[2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate

C21H23N5O5S — CID 40998040

IUPACmethyl 4-[[2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate
SMILESCCCc1nc(SCC(=O)Nc2ccc(C(=O)OC)cc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C21H23N5O5S/c1-5-6-14-23-17-16(19(28)26(3)21(30)25(17)2)18(24-14)32-11-15(27)22-13-9-7-12(8-10-13)20(29)31-4/h7-10H,5-6,11H2,1-4H3,(H,22,27)
InChIKeyOQVLQPUSBAPLKB-UHFFFAOYSA-N
MW457.51 g/mol
LogP1.50
Rot. Bonds7

About methyl 4-[[2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate

methyl 4-[[2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate (PubChem CID 40998040) has the molecular formula C21H23N5O5S and a molecular weight of 457.51 g/mol. Its IUPAC name is methyl 4-[[2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate
PubChem CID40998040
Molecular FormulaC21H23N5O5S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC Namemethyl 4-[[2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate
SMILESCCCc1nc(SCC(=O)Nc2ccc(C(=O)OC)cc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C21H23N5O5S/c1-5-6-14-23-17-16(19(28)26(3)21(30)25(17)2)18(24-14)32-11-15(27)22-13-9-7-12(8-10-13)20(29)31-4/h7-10H,5-6,11H2,1-4H3,(H,22,27)
InChIKeyOQVLQPUSBAPLKB-UHFFFAOYSA-N
XLogP1.50
TPSA125.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[[2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 16814131
2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 5310094
2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 16814122
1,3-dimethyl-5-phenacylsulfanyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110352
methyl 4-[[2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate
CID 26844400
2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 40998171
N-cyclopentyl-2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 7158922
N-(4-bromophenyl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 3303693
2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 5310098
2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-fluorophenyl)acetamide
CID 7110294
2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 40864130
2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 16800738

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate (CID 40998040) is methyl 4-[[2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate is CCCc1nc(SCC(=O)Nc2ccc(C(=O)OC)cc2)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of methyl 4-[[2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is OQVLQPUSBAPLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5S/c1-5-6-14-23-17-16(19(28)26(3)21(30)25(17)2)18(24-14)32-11-15(27)22-13-9-7-12(8-10-13)20(29)31-4/h7-10H,5-6,11H2,1-4H3,(H,22,27).
What are the key properties of methyl 4-[[2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate?
methyl 4-[[2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 457.51 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 40998040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).