2,2-dimethyl-7-[2-[3-methyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

C27H31N7O2 — CID 68984869

About 2,2-dimethyl-7-[2-[3-methyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

2,2-dimethyl-7-[2-[3-methyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 68984869) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 2,2-dimethyl-7-[2-[3-methyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

• Compound Name: 2,2-dimethyl-7-[2-[3-methyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
• PubChem CID: 68984869
• Molecular Formula: C27H31N7O2
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.25
• IUPAC Name: 2,2-dimethyl-7-[2-[3-methyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
• SMILES: Cc1cc(Nc2nccc(-c3cnc4c(c3)OC(C)(C)C(=O)N4)n2)ccc1N1CC2CCC(C1)N2C
• InChI: InChI=1S/C27H31N7O2/c1-16-11-18(5-8-22(16)34-14-19-6-7-20(15-34)33(19)4)30-26-28-10-9-21(31-26)17-12-23-24(29-13-17)32-25(35)27(2,3)36-23/h5,8-13,19-20H,6-7,14-15H2,1-4H3,(H,28,30,31)(H,29,32,35)
• InChIKey: UELNRMCBUNDNCZ-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-[2-[3-methyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The IUPAC name of 2,2-dimethyl-7-[2-[3-methyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 68984869) is 2,2-dimethyl-7-[2-[3-methyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

What is the SMILES notation for 2,2-dimethyl-7-[2-[3-methyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The canonical SMILES for 2,2-dimethyl-7-[2-[3-methyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is Cc1cc(Nc2nccc(-c3cnc4c(c3)OC(C)(C)C(=O)N4)n2)ccc1N1CC2CCC(C1)N2C.

What is the InChIKey of 2,2-dimethyl-7-[2-[3-methyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The InChIKey is UELNRMCBUNDNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-16-11-18(5-8-22(16)34-14-19-6-7-20(15-34)33(19)4)30-26-28-10-9-21(31-26)17-12-23-24(29-13-17)32-25(35)27(2,3)36-23/h5,8-13,19-20H,6-7,14-15H2,1-4H3,(H,28,30,31)(H,29,32,35).

What are the key properties of 2,2-dimethyl-7-[2-[3-methyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

2,2-dimethyl-7-[2-[3-methyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 485.59 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-7-[2-[3-methyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 68984869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).