N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1,1-dioxothiolan-3-yl]acetamide

C21H24Cl2N6O6S — CID 129167624

About N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1,1-dioxothiolan-3-yl]acetamide

N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 129167624) has the molecular formula C21H24Cl2N6O6S and a molecular weight of 559.43 g/mol. Its IUPAC name is N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1,1-dioxothiolan-3-yl]acetamide
• PubChem CID: 129167624
• Molecular Formula: C21H24Cl2N6O6S
• Molecular Weight: 559.43 g/mol
• Exact Mass: 558.09
• IUPAC Name: N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1,1-dioxothiolan-3-yl]acetamide
• SMILES: COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CS(=O)(=O)CC4NC(C)=O)nc3N(C)C2=O)c1Cl
• InChI: InChI=1S/C21H24Cl2N6O6S/c1-10(30)25-12-8-36(32,33)9-13(12)26-20-24-6-11-7-29(21(31)28(2)19(11)27-20)18-16(22)14(34-3)5-15(35-4)17(18)23/h5-6,12-13H,7-9H2,1-4H3,(H,25,30)(H,24,26,27)
• InChIKey: LLTCPCWOFHVOAM-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 143.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.43
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1,1-dioxothiolan-3-yl]acetamide?

The IUPAC name of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1,1-dioxothiolan-3-yl]acetamide (CID 129167624) is N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1,1-dioxothiolan-3-yl]acetamide.

What is the SMILES notation for N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1,1-dioxothiolan-3-yl]acetamide?

The canonical SMILES for N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1,1-dioxothiolan-3-yl]acetamide is COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CS(=O)(=O)CC4NC(C)=O)nc3N(C)C2=O)c1Cl.

What is the InChIKey of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1,1-dioxothiolan-3-yl]acetamide?

The InChIKey is LLTCPCWOFHVOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N6O6S/c1-10(30)25-12-8-36(32,33)9-13(12)26-20-24-6-11-7-29(21(31)28(2)19(11)27-20)18-16(22)14(34-3)5-15(35-4)17(18)23/h5-6,12-13H,7-9H2,1-4H3,(H,25,30)(H,24,26,27).

What are the key properties of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1,1-dioxothiolan-3-yl]acetamide?

N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 559.43 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 129167624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).