4-amino-3-(2,6-dichlorophenyl)-7-[[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]pyrimido[4,5-d]pyrimidin-2-one

C25H25Cl2N7O — CID 25164715

About 4-amino-3-(2,6-dichlorophenyl)-7-[[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]pyrimido[4,5-d]pyrimidin-2-one

4-amino-3-(2,6-dichlorophenyl)-7-[[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 25164715) has the molecular formula C25H25Cl2N7O and a molecular weight of 510.43 g/mol. Its IUPAC name is 4-amino-3-(2,6-dichlorophenyl)-7-[[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-3-(2,6-dichlorophenyl)-7-[[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 25164715
• Molecular Formula: C25H25Cl2N7O
• Molecular Weight: 510.43 g/mol
• Exact Mass: 509.15
• IUPAC Name: 4-amino-3-(2,6-dichlorophenyl)-7-[[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]pyrimido[4,5-d]pyrimidin-2-one
• SMILES: CN(C)CC1CCc2cc(Nc3ncc4c(N)n(-c5c(Cl)cccc5Cl)c(=O)nc4n3)ccc2C1
• InChI: InChI=1S/C25H25Cl2N7O/c1-33(2)13-14-6-7-16-11-17(9-8-15(16)10-14)30-24-29-12-18-22(28)34(25(35)32-23(18)31-24)21-19(26)4-3-5-20(21)27/h3-5,8-9,11-12,14H,6-7,10,13,28H2,1-2H3,(H,30,31,32,35)
• InChIKey: UJMLTKFEEXLGDR-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 101.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.43
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2,6-dichlorophenyl)-7-[[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 4-amino-3-(2,6-dichlorophenyl)-7-[[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]pyrimido[4,5-d]pyrimidin-2-one (CID 25164715) is 4-amino-3-(2,6-dichlorophenyl)-7-[[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 4-amino-3-(2,6-dichlorophenyl)-7-[[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 4-amino-3-(2,6-dichlorophenyl)-7-[[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]pyrimido[4,5-d]pyrimidin-2-one is CN(C)CC1CCc2cc(Nc3ncc4c(N)n(-c5c(Cl)cccc5Cl)c(=O)nc4n3)ccc2C1.

What is the InChIKey of 4-amino-3-(2,6-dichlorophenyl)-7-[[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is UJMLTKFEEXLGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N7O/c1-33(2)13-14-6-7-16-11-17(9-8-15(16)10-14)30-24-29-12-18-22(28)34(25(35)32-23(18)31-24)21-19(26)4-3-5-20(21)27/h3-5,8-9,11-12,14H,6-7,10,13,28H2,1-2H3,(H,30,31,32,35).

What are the key properties of 4-amino-3-(2,6-dichlorophenyl)-7-[[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]pyrimido[4,5-d]pyrimidin-2-one?

4-amino-3-(2,6-dichlorophenyl)-7-[[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 510.43 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-(2,6-dichlorophenyl)-7-[[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 25164715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).