tert-butyl 6-[[3-(2,6-dichlorophenyl)-2-methyl-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinoline-2-carboxylate

C29H31Cl2N5O4 — CID 155201601

About tert-butyl 6-[[3-(2,6-dichlorophenyl)-2-methyl-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinoline-2-carboxylate

tert-butyl 6-[[3-(2,6-dichlorophenyl)-2-methyl-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinoline-2-carboxylate (PubChem CID 155201601) has the molecular formula C29H31Cl2N5O4 and a molecular weight of 584.50 g/mol. Its IUPAC name is tert-butyl 6-[[3-(2,6-dichlorophenyl)-2-methyl-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[[3-(2,6-dichlorophenyl)-2-methyl-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinoline-2-carboxylate
• PubChem CID: 155201601
• Molecular Formula: C29H31Cl2N5O4
• Molecular Weight: 584.50 g/mol
• Exact Mass: 583.18
• IUPAC Name: tert-butyl 6-[[3-(2,6-dichlorophenyl)-2-methyl-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinoline-2-carboxylate
• SMILES: CC1Oc2nc(Nc3ccc4c(c3)CCN(C(=O)OC(C)(C)C)C4(C)C)ncc2C(=O)N1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C29H31Cl2N5O4/c1-16-36(23-21(30)8-7-9-22(23)31)25(37)19-15-32-26(34-24(19)39-16)33-18-10-11-20-17(14-18)12-13-35(29(20,5)6)27(38)40-28(2,3)4/h7-11,14-16H,12-13H2,1-6H3,(H,32,33,34)
• InChIKey: BXUMMCVWAITXIC-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.50
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[3-(2,6-dichlorophenyl)-2-methyl-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 6-[[3-(2,6-dichlorophenyl)-2-methyl-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinoline-2-carboxylate (CID 155201601) is tert-butyl 6-[[3-(2,6-dichlorophenyl)-2-methyl-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[[3-(2,6-dichlorophenyl)-2-methyl-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 6-[[3-(2,6-dichlorophenyl)-2-methyl-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinoline-2-carboxylate is CC1Oc2nc(Nc3ccc4c(c3)CCN(C(=O)OC(C)(C)C)C4(C)C)ncc2C(=O)N1c1c(Cl)cccc1Cl.

What is the InChIKey of tert-butyl 6-[[3-(2,6-dichlorophenyl)-2-methyl-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinoline-2-carboxylate?

The InChIKey is BXUMMCVWAITXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N5O4/c1-16-36(23-21(30)8-7-9-22(23)31)25(37)19-15-32-26(34-24(19)39-16)33-18-10-11-20-17(14-18)12-13-35(29(20,5)6)27(38)40-28(2,3)4/h7-11,14-16H,12-13H2,1-6H3,(H,32,33,34).

What are the key properties of tert-butyl 6-[[3-(2,6-dichlorophenyl)-2-methyl-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinoline-2-carboxylate?

tert-butyl 6-[[3-(2,6-dichlorophenyl)-2-methyl-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinoline-2-carboxylate has a molecular weight of 584.50 g/mol, XLogP of 6.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[[3-(2,6-dichlorophenyl)-2-methyl-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinoline-2-carboxylate is sourced from PubChem (CID 155201601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).