6-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine

C25H24N8O3S — CID 166928145

About 6-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine

6-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 166928145) has the molecular formula C25H24N8O3S and a molecular weight of 516.59 g/mol. Its IUPAC name is 6-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
• PubChem CID: 166928145
• Molecular Formula: C25H24N8O3S
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.17
• IUPAC Name: 6-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
• SMILES: Cc1cc(Nc2ncnc3cnc(N4CC(C)CS4(=O)=O)nc23)ccc1Oc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C25H24N8O3S/c1-15-11-33(37(34,35)12-15)25-26-10-20-23(31-25)24(28-13-27-20)30-17-4-7-22(16(2)8-17)36-18-5-6-21-19(9-18)29-14-32(21)3/h4-10,13-15H,11-12H2,1-3H3,(H,27,28,30)
• InChIKey: MMYODVZQVNCCMA-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 128.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?

The IUPAC name of 6-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine (CID 166928145) is 6-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine.

What is the SMILES notation for 6-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?

The canonical SMILES for 6-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine is Cc1cc(Nc2ncnc3cnc(N4CC(C)CS4(=O)=O)nc23)ccc1Oc1ccc2c(c1)ncn2C.

What is the InChIKey of 6-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?

The InChIKey is MMYODVZQVNCCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O3S/c1-15-11-33(37(34,35)12-15)25-26-10-20-23(31-25)24(28-13-27-20)30-17-4-7-22(16(2)8-17)36-18-5-6-21-19(9-18)29-14-32(21)3/h4-10,13-15H,11-12H2,1-3H3,(H,27,28,30).

What are the key properties of 6-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?

6-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 516.59 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 166928145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).