6-(2,6-dichlorophenyl)-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one

C25H27Cl2N7O — CID 118189161

About 6-(2,6-dichlorophenyl)-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one

6-(2,6-dichlorophenyl)-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 118189161) has the molecular formula C25H27Cl2N7O and a molecular weight of 512.45 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 6-(2,6-dichlorophenyl)-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
• PubChem CID: 118189161
• Molecular Formula: C25H27Cl2N7O
• Molecular Weight: 512.45 g/mol
• Exact Mass: 511.17
• IUPAC Name: 6-(2,6-dichlorophenyl)-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
• SMILES: C[C@@H]1CN(c2ccc(Nc3ncc4c(n3)N(C)CN(c3c(Cl)cccc3Cl)C4=O)cc2)C[C@H](C)N1
• InChI: InChI=1S/C25H27Cl2N7O/c1-15-12-33(13-16(2)29-15)18-9-7-17(8-10-18)30-25-28-11-19-23(31-25)32(3)14-34(24(19)35)22-20(26)5-4-6-21(22)27/h4-11,15-16,29H,12-14H2,1-3H3,(H,28,30,31)/t15-,16+
• InChIKey: SWSGSQSHDZNOAH-IYBDPMFKSA-N
• XLogP: 4.77
• TPSA: 76.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.45
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?

The IUPAC name of 6-(2,6-dichlorophenyl)-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one (CID 118189161) is 6-(2,6-dichlorophenyl)-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one.

What is the SMILES notation for 6-(2,6-dichlorophenyl)-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?

The canonical SMILES for 6-(2,6-dichlorophenyl)-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one is C[C@@H]1CN(c2ccc(Nc3ncc4c(n3)N(C)CN(c3c(Cl)cccc3Cl)C4=O)cc2)C[C@H](C)N1.

What is the InChIKey of 6-(2,6-dichlorophenyl)-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?

The InChIKey is SWSGSQSHDZNOAH-IYBDPMFKSA-N. The full InChI is InChI=1S/C25H27Cl2N7O/c1-15-12-33(13-16(2)29-15)18-9-7-17(8-10-18)30-25-28-11-19-23(31-25)32(3)14-34(24(19)35)22-20(26)5-4-6-21(22)27/h4-11,15-16,29H,12-14H2,1-3H3,(H,28,30,31)/t15-,16+.

What are the key properties of 6-(2,6-dichlorophenyl)-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?

6-(2,6-dichlorophenyl)-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 512.45 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dichlorophenyl)-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 118189161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).