4-(2,4-dichlorophenyl)-8-(2,6-dichlorophenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C26H27Cl4N7O — CID 23647642

About 4-(2,4-dichlorophenyl)-8-(2,6-dichlorophenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

4-(2,4-dichlorophenyl)-8-(2,6-dichlorophenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 23647642) has the molecular formula C26H27Cl4N7O and a molecular weight of 595.36 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-8-(2,6-dichlorophenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 4-(2,4-dichlorophenyl)-8-(2,6-dichlorophenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
• PubChem CID: 23647642
• Molecular Formula: C26H27Cl4N7O
• Molecular Weight: 595.36 g/mol
• Exact Mass: 593.10
• IUPAC Name: 4-(2,4-dichlorophenyl)-8-(2,6-dichlorophenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
• SMILES: CN(C)CCN1CCN(c2nc(-c3ccc(Cl)cc3Cl)c3c(n2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1
• InChI: InChI=1S/C26H27Cl4N7O/c1-34(2)8-9-35-10-12-36(13-11-35)25-32-22(17-7-6-16(27)14-21(17)30)18-15-31-26(38)37(24(18)33-25)23-19(28)4-3-5-20(23)29/h3-7,14H,8-13,15H2,1-2H3,(H,31,38)
• InChIKey: OJBGOJDIJOUKKY-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 67.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.36
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-8-(2,6-dichlorophenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?

The IUPAC name of 4-(2,4-dichlorophenyl)-8-(2,6-dichlorophenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 23647642) is 4-(2,4-dichlorophenyl)-8-(2,6-dichlorophenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 4-(2,4-dichlorophenyl)-8-(2,6-dichlorophenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?

The canonical SMILES for 4-(2,4-dichlorophenyl)-8-(2,6-dichlorophenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is CN(C)CCN1CCN(c2nc(-c3ccc(Cl)cc3Cl)c3c(n2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1.

What is the InChIKey of 4-(2,4-dichlorophenyl)-8-(2,6-dichlorophenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?

The InChIKey is OJBGOJDIJOUKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl4N7O/c1-34(2)8-9-35-10-12-36(13-11-35)25-32-22(17-7-6-16(27)14-21(17)30)18-15-31-26(38)37(24(18)33-25)23-19(28)4-3-5-20(23)29/h3-7,14H,8-13,15H2,1-2H3,(H,31,38).

What are the key properties of 4-(2,4-dichlorophenyl)-8-(2,6-dichlorophenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?

4-(2,4-dichlorophenyl)-8-(2,6-dichlorophenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 595.36 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-dichlorophenyl)-8-(2,6-dichlorophenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 23647642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).