ethyl 2-[[2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]acetate

C22H25N5O7S — CID 40864187

IUPACethyl 2-[[2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nc(-c2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H25N5O7S/c1-6-34-16(29)10-23-15(28)11-35-20-17-19(26(2)22(31)27(3)21(17)30)24-18(25-20)12-7-8-13(32-4)14(9-12)33-5/h7-9H,6,10-11H2,1-5H3,(H,23,28)
InChIKeyPHGVJPHJNMOPOZ-UHFFFAOYSA-N
MW503.54 g/mol
LogP0.48
Rot. Bonds9

About ethyl 2-[[2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]acetate

ethyl 2-[[2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]acetate (PubChem CID 40864187) has the molecular formula C22H25N5O7S and a molecular weight of 503.54 g/mol. Its IUPAC name is ethyl 2-[[2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]acetate
PubChem CID40864187
Molecular FormulaC22H25N5O7S
Molecular Weight503.54 g/mol
Exact Mass503.15
IUPAC Nameethyl 2-[[2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nc(-c2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H25N5O7S/c1-6-34-16(29)10-23-15(28)11-35-20-17-19(26(2)22(31)27(3)21(17)30)24-18(25-20)12-7-8-13(32-4)14(9-12)33-5/h7-9H,6,10-11H2,1-5H3,(H,23,28)
InChIKeyPHGVJPHJNMOPOZ-UHFFFAOYSA-N
XLogP0.48
TPSA143.64 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.54
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze ethyl 2-[[2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]acetate with MolForge

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Related Compounds

N-tert-butyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 40864047
N-benzyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 40864191
2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 40864130
N-(3,4-dimethoxyphenyl)-2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 18553683
7-(3,4-dimethoxyphenyl)-1,3-dimethyl-5-[(4-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 40864261
7-(3,4-dimethoxyphenyl)-1,3-dimethyl-5-methylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7199611
methyl 5-[[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate
CID 40864272
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 6619845
N-benzyl-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 6619681
N-[(4-fluorophenyl)methyl]-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 15993651
2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 16814151
2-[7-(3-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 18561741

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]acetate (CID 40864187) is ethyl 2-[[2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1nc(-c2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of ethyl 2-[[2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]acetate?
The InChIKey is PHGVJPHJNMOPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O7S/c1-6-34-16(29)10-23-15(28)11-35-20-17-19(26(2)22(31)27(3)21(17)30)24-18(25-20)12-7-8-13(32-4)14(9-12)33-5/h7-9H,6,10-11H2,1-5H3,(H,23,28).
What are the key properties of ethyl 2-[[2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]acetate?
ethyl 2-[[2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]acetate has a molecular weight of 503.54 g/mol, XLogP of 0.48, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]acetate is sourced from PubChem (CID 40864187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).