N-(4-chlorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide

C30H28ClF2N7O2 — CID 59208086

About N-(4-chlorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide

N-(4-chlorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide (PubChem CID 59208086) has the molecular formula C30H28ClF2N7O2 and a molecular weight of 592.05 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide
• PubChem CID: 59208086
• Molecular Formula: C30H28ClF2N7O2
• Molecular Weight: 592.05 g/mol
• Exact Mass: 591.20
• IUPAC Name: N-(4-chlorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F
• InChI: InChI=1S/C30H28ClF2N7O2/c1-17-7-8-18(28(41)36-20-11-9-19(31)10-12-20)15-21(17)25-22-16-35-30(42)40(26-23(32)5-4-6-24(26)33)27(22)38-29(37-25)34-13-14-39(2)3/h4-12,15H,13-14,16H2,1-3H3,(H,35,42)(H,36,41)(H,34,37,38)
• InChIKey: RPBLSSDAILZWMJ-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 102.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.05
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide?

The IUPAC name of N-(4-chlorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide (CID 59208086) is N-(4-chlorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide.

What is the SMILES notation for N-(4-chlorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide?

The canonical SMILES for N-(4-chlorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F.

What is the InChIKey of N-(4-chlorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide?

The InChIKey is RPBLSSDAILZWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF2N7O2/c1-17-7-8-18(28(41)36-20-11-9-19(31)10-12-20)15-21(17)25-22-16-35-30(42)40(26-23(32)5-4-6-24(26)33)27(22)38-29(37-25)34-13-14-39(2)3/h4-12,15H,13-14,16H2,1-3H3,(H,35,42)(H,36,41)(H,34,37,38).

What are the key properties of N-(4-chlorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide?

N-(4-chlorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide has a molecular weight of 592.05 g/mol, XLogP of 5.97, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide is sourced from PubChem (CID 59208086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).