6-(3-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 166927699

About 6-(3-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-(3-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 166927699) has the molecular formula C25H24N8O3S and a molecular weight of 516.59 g/mol. Its IUPAC name is 6-(3-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-(3-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: 166927699
• Molecular Formula: C25H24N8O3S
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.17
• IUPAC Name: 6-(3-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(N4C(C)CCS4(=O)=O)nc23)ccc1Oc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C25H24N8O3S/c1-15-10-17(4-7-22(15)36-18-5-6-21-19(11-18)29-14-32(21)3)30-24-23-20(27-13-28-24)12-26-25(31-23)33-16(2)8-9-37(33,34)35/h4-7,10-14,16H,8-9H2,1-3H3,(H,27,28,30)
• InChIKey: HCQCOUBRYNJGQB-UHFFFAOYSA-N
• XLogP: 4.08
• 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	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-(3-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-(3-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 166927699) is 6-(3-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-(3-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-(3-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(N4C(C)CCS4(=O)=O)nc23)ccc1Oc1ccc2c(c1)ncn2C.

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

What are the key properties of 6-(3-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-(3-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 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-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 166927699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).