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

C22H25Cl2N7O5 — CID 130435615

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

N-[5-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-oxopiperidin-4-yl]acetamide (PubChem CID 130435615) has the molecular formula C22H25Cl2N7O5 and a molecular weight of 538.39 g/mol. Its IUPAC name is N-[5-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-oxopiperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-oxopiperidin-4-yl]acetamide
• PubChem CID: 130435615
• Molecular Formula: C22H25Cl2N7O5
• Molecular Weight: 538.39 g/mol
• Exact Mass: 537.13
• IUPAC Name: N-[5-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-oxopiperidin-4-yl]acetamide
• SMILES: COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CNC(=O)CC4NC(C)=O)nc3N(C)C2=O)c1Cl
• InChI: InChI=1S/C22H25Cl2N7O5/c1-10(32)27-12-5-16(33)25-8-13(12)28-21-26-7-11-9-31(22(34)30(2)20(11)29-21)19-17(23)14(35-3)6-15(36-4)18(19)24/h6-7,12-13H,5,8-9H2,1-4H3,(H,25,33)(H,27,32)(H,26,28,29)
• InChIKey: UKYNOSKRNSNZJM-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 138.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.39
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[5-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-oxopiperidin-4-yl]acetamide (CID 130435615) is N-[5-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-oxopiperidin-4-yl]acetamide.

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

The canonical SMILES for N-[5-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-oxopiperidin-4-yl]acetamide is COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CNC(=O)CC4NC(C)=O)nc3N(C)C2=O)c1Cl.

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

The InChIKey is UKYNOSKRNSNZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N7O5/c1-10(32)27-12-5-16(33)25-8-13(12)28-21-26-7-11-9-31(22(34)30(2)20(11)29-21)19-17(23)14(35-3)6-15(36-4)18(19)24/h6-7,12-13H,5,8-9H2,1-4H3,(H,25,33)(H,27,32)(H,26,28,29).

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

N-[5-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-oxopiperidin-4-yl]acetamide has a molecular weight of 538.39 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-oxopiperidin-4-yl]acetamide is sourced from PubChem (CID 130435615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).