tert-butyl 4-[[4-[(1S)-1-[[1-(2-methylpropyl)-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate

C28H40N6O4 — CID 126540302

About tert-butyl 4-[[4-[(1S)-1-[[1-(2-methylpropyl)-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[(1S)-1-[[1-(2-methylpropyl)-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 126540302) has the molecular formula C28H40N6O4 and a molecular weight of 524.67 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(1S)-1-[[1-(2-methylpropyl)-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[(1S)-1-[[1-(2-methylpropyl)-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 126540302
• Molecular Formula: C28H40N6O4
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.31
• IUPAC Name: tert-butyl 4-[[4-[(1S)-1-[[1-(2-methylpropyl)-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
• SMILES: CC(C)CN1C(=O)OCc2cnc(N[C@@H](C)c3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc21
• InChI: InChI=1S/C28H40N6O4/c1-19(2)16-34-24-23(18-37-27(34)36)15-29-25(31-24)30-20(3)22-9-7-21(8-10-22)17-32-11-13-33(14-12-32)26(35)38-28(4,5)6/h7-10,15,19-20H,11-14,16-18H2,1-6H3,(H,29,30,31)/t20-/m0/s1
• InChIKey: JWMPPUVSNTVZKH-FQEVSTJZSA-N
• XLogP: 4.82
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(1S)-1-[[1-(2-methylpropyl)-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[(1S)-1-[[1-(2-methylpropyl)-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate (CID 126540302) is tert-butyl 4-[[4-[(1S)-1-[[1-(2-methylpropyl)-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[(1S)-1-[[1-(2-methylpropyl)-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[(1S)-1-[[1-(2-methylpropyl)-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate is CC(C)CN1C(=O)OCc2cnc(N[C@@H](C)c3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc21.

What is the InChIKey of tert-butyl 4-[[4-[(1S)-1-[[1-(2-methylpropyl)-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate?

The InChIKey is JWMPPUVSNTVZKH-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H40N6O4/c1-19(2)16-34-24-23(18-37-27(34)36)15-29-25(31-24)30-20(3)22-9-7-21(8-10-22)17-32-11-13-33(14-12-32)26(35)38-28(4,5)6/h7-10,15,19-20H,11-14,16-18H2,1-6H3,(H,29,30,31)/t20-/m0/s1.

What are the key properties of tert-butyl 4-[[4-[(1S)-1-[[1-(2-methylpropyl)-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[4-[(1S)-1-[[1-(2-methylpropyl)-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 524.67 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[(1S)-1-[[1-(2-methylpropyl)-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 126540302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).