4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C26H25Cl3N6O — CID 23647648

About 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 23647648) has the molecular formula C26H25Cl3N6O and a molecular weight of 543.89 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
• PubChem CID: 23647648
• Molecular Formula: C26H25Cl3N6O
• Molecular Weight: 543.89 g/mol
• Exact Mass: 542.12
• IUPAC Name: 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
• SMILES: CN1C2CCC1CC(Nc1nc(-c3ccccc3Cl)c3c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC3)C2
• InChI: InChI=1S/C26H25Cl3N6O/c1-34-15-9-10-16(34)12-14(11-15)31-25-32-22(17-5-2-3-6-19(17)27)18-13-30-26(36)35(24(18)33-25)23-20(28)7-4-8-21(23)29/h2-8,14-16H,9-13H2,1H3,(H,30,36)(H,31,32,33)
• InChIKey: XAHLKCKBXNHXNT-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.89
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?

The IUPAC name of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 23647648) is 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?

The canonical SMILES for 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is CN1C2CCC1CC(Nc1nc(-c3ccccc3Cl)c3c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC3)C2.

What is the InChIKey of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?

The InChIKey is XAHLKCKBXNHXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl3N6O/c1-34-15-9-10-16(34)12-14(11-15)31-25-32-22(17-5-2-3-6-19(17)27)18-13-30-26(36)35(24(18)33-25)23-20(28)7-4-8-21(23)29/h2-8,14-16H,9-13H2,1H3,(H,30,36)(H,31,32,33).

What are the key properties of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?

4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 543.89 g/mol, XLogP of 6.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 23647648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).