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

C27H27Cl2N5O4 — CID 155709389

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

tert-butyl 7-[[3-(2,6-dichlorophenyl)-2-methyl-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155709389) has the molecular formula C27H27Cl2N5O4 and a molecular weight of 556.45 g/mol. Its IUPAC name is tert-butyl 7-[[3-(2,6-dichlorophenyl)-2-methyl-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[[3-(2,6-dichlorophenyl)-2-methyl-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 155709389
• Molecular Formula: C27H27Cl2N5O4
• Molecular Weight: 556.45 g/mol
• Exact Mass: 555.14
• IUPAC Name: tert-butyl 7-[[3-(2,6-dichlorophenyl)-2-methyl-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC1Oc2nc(Nc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)ncc2C(=O)N1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C27H27Cl2N5O4/c1-15-34(22-20(28)6-5-7-21(22)29)24(35)19-13-30-25(32-23(19)37-15)31-18-9-8-16-10-11-33(14-17(16)12-18)26(36)38-27(2,3)4/h5-9,12-13,15H,10-11,14H2,1-4H3,(H,30,31,32)
• InChIKey: SYCWXBUAIVWMFK-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.45
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 7-[[3-(2,6-dichlorophenyl)-2-methyl-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155709389) is tert-butyl 7-[[3-(2,6-dichlorophenyl)-2-methyl-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

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

The canonical SMILES for tert-butyl 7-[[3-(2,6-dichlorophenyl)-2-methyl-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC1Oc2nc(Nc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)ncc2C(=O)N1c1c(Cl)cccc1Cl.

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

The InChIKey is SYCWXBUAIVWMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N5O4/c1-15-34(22-20(28)6-5-7-21(22)29)24(35)19-13-30-25(32-23(19)37-15)31-18-9-8-16-10-11-33(14-17(16)12-18)26(36)38-27(2,3)4/h5-9,12-13,15H,10-11,14H2,1-4H3,(H,30,31,32).

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

tert-butyl 7-[[3-(2,6-dichlorophenyl)-2-methyl-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 556.45 g/mol, XLogP of 6.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[[3-(2,6-dichlorophenyl)-2-methyl-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155709389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).