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

C26H29Cl2N7O2 — CID 122652869

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

6-(2,6-dichlorophenyl)-2-[3-(methoxymethyl)-4-(3-methylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 122652869) has the molecular formula C26H29Cl2N7O2 and a molecular weight of 542.47 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-2-[3-(methoxymethyl)-4-(3-methylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 6-(2,6-dichlorophenyl)-2-[3-(methoxymethyl)-4-(3-methylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
• PubChem CID: 122652869
• Molecular Formula: C26H29Cl2N7O2
• Molecular Weight: 542.47 g/mol
• Exact Mass: 541.18
• IUPAC Name: 6-(2,6-dichlorophenyl)-2-[3-(methoxymethyl)-4-(3-methylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
• SMILES: COCc1cc(Nc2ncc3c(n2)N(C)CN(c2c(Cl)cccc2Cl)C3=O)ccc1N1CCNC(C)C1
• InChI: InChI=1S/C26H29Cl2N7O2/c1-16-13-34(10-9-29-16)22-8-7-18(11-17(22)14-37-3)31-26-30-12-19-24(32-26)33(2)15-35(25(19)36)23-20(27)5-4-6-21(23)28/h4-8,11-12,16,29H,9-10,13-15H2,1-3H3,(H,30,31,32)
• InChIKey: KVQJFGGAQBGGCB-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.47
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[3-(methoxymethyl)-4-(3-methylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?

The IUPAC name of 6-(2,6-dichlorophenyl)-2-[3-(methoxymethyl)-4-(3-methylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one (CID 122652869) is 6-(2,6-dichlorophenyl)-2-[3-(methoxymethyl)-4-(3-methylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one.

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

The canonical SMILES for 6-(2,6-dichlorophenyl)-2-[3-(methoxymethyl)-4-(3-methylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one is COCc1cc(Nc2ncc3c(n2)N(C)CN(c2c(Cl)cccc2Cl)C3=O)ccc1N1CCNC(C)C1.

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

The InChIKey is KVQJFGGAQBGGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N7O2/c1-16-13-34(10-9-29-16)22-8-7-18(11-17(22)14-37-3)31-26-30-12-19-24(32-26)33(2)15-35(25(19)36)23-20(27)5-4-6-21(23)28/h4-8,11-12,16,29H,9-10,13-15H2,1-3H3,(H,30,31,32).

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

6-(2,6-dichlorophenyl)-2-[3-(methoxymethyl)-4-(3-methylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 542.47 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dichlorophenyl)-2-[3-(methoxymethyl)-4-(3-methylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 122652869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).