3-[8-(2,6-difluorophenyl)-2-(2-methoxyethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide

C26H28F2N6O3 — CID 59208130

About 3-[8-(2,6-difluorophenyl)-2-(2-methoxyethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide

3-[8-(2,6-difluorophenyl)-2-(2-methoxyethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide (PubChem CID 59208130) has the molecular formula C26H28F2N6O3 and a molecular weight of 510.55 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-(2-methoxyethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 3-[8-(2,6-difluorophenyl)-2-(2-methoxyethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
• PubChem CID: 59208130
• Molecular Formula: C26H28F2N6O3
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.22
• IUPAC Name: 3-[8-(2,6-difluorophenyl)-2-(2-methoxyethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
• SMILES: COCCNc1nc(-c2cc(C(=O)NC(C)C)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
• InChI: InChI=1S/C26H28F2N6O3/c1-14(2)31-24(35)16-9-8-15(3)17(12-16)21-18-13-30-26(36)34(22-19(27)6-5-7-20(22)28)23(18)33-25(32-21)29-10-11-37-4/h5-9,12,14H,10-11,13H2,1-4H3,(H,30,36)(H,31,35)(H,29,32,33)
• InChIKey: WKTOTXKKAJFNJG-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-(2-methoxyethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide?

The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-(2-methoxyethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide (CID 59208130) is 3-[8-(2,6-difluorophenyl)-2-(2-methoxyethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide.

What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-(2-methoxyethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide?

The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-(2-methoxyethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide is COCCNc1nc(-c2cc(C(=O)NC(C)C)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2.

What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-(2-methoxyethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide?

The InChIKey is WKTOTXKKAJFNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O3/c1-14(2)31-24(35)16-9-8-15(3)17(12-16)21-18-13-30-26(36)34(22-19(27)6-5-7-20(22)28)23(18)33-25(32-21)29-10-11-37-4/h5-9,12,14H,10-11,13H2,1-4H3,(H,30,36)(H,31,35)(H,29,32,33).

What are the key properties of 3-[8-(2,6-difluorophenyl)-2-(2-methoxyethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide?

3-[8-(2,6-difluorophenyl)-2-(2-methoxyethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide has a molecular weight of 510.55 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(2,6-difluorophenyl)-2-(2-methoxyethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 59208130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).