N-benzyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide

C25H25N5O5S — CID 40864191

IUPACN-benzyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCOc1ccc(-c2nc(SCC(=O)NCc3ccccc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1OC
InChIInChI=1S/C25H25N5O5S/c1-29-22-20(24(32)30(2)25(29)33)23(36-14-19(31)26-13-15-8-6-5-7-9-15)28-21(27-22)16-10-11-17(34-3)18(12-16)35-4/h5-12H,13-14H2,1-4H3,(H,26,31)
InChIKeyBXPRUBJFIBUMSC-UHFFFAOYSA-N
MW507.57 g/mol
LogP2.12
Rot. Bonds8

About N-benzyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide

N-benzyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide (PubChem CID 40864191) has the molecular formula C25H25N5O5S and a molecular weight of 507.57 g/mol. Its IUPAC name is N-benzyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
PubChem CID40864191
Molecular FormulaC25H25N5O5S
Molecular Weight507.57 g/mol
Exact Mass507.16
IUPAC NameN-benzyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCOc1ccc(-c2nc(SCC(=O)NCc3ccccc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1OC
InChIInChI=1S/C25H25N5O5S/c1-29-22-20(24(32)30(2)25(29)33)23(36-14-19(31)26-13-15-8-6-5-7-9-15)28-21(27-22)16-10-11-17(34-3)18(12-16)35-4/h5-12H,13-14H2,1-4H3,(H,26,31)
InChIKeyBXPRUBJFIBUMSC-UHFFFAOYSA-N
XLogP2.12
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-benzyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide 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-benzyl-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 6619681
N-tert-butyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 40864047
ethyl 2-[[2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]acetate
CID 40864187
N-(3,4-dimethoxyphenyl)-2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 18553683
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-[(4-fluorophenyl)methyl]-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 15993651
N-benzyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 15995415
2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 18561706
7-(3,4-dimethoxyphenyl)-1,3-dimethyl-5-[(4-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 40864261
2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 3421610
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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The IUPAC name of N-benzyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide (CID 40864191) is N-benzyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide.
What is the SMILES notation for N-benzyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The canonical SMILES for N-benzyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide is COc1ccc(-c2nc(SCC(=O)NCc3ccccc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1OC.
What is the InChIKey of N-benzyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The InChIKey is BXPRUBJFIBUMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O5S/c1-29-22-20(24(32)30(2)25(29)33)23(36-14-19(31)26-13-15-8-6-5-7-9-15)28-21(27-22)16-10-11-17(34-3)18(12-16)35-4/h5-12H,13-14H2,1-4H3,(H,26,31).
What are the key properties of N-benzyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
N-benzyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide has a molecular weight of 507.57 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide is sourced from PubChem (CID 40864191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).