1-ethyl-7-[[(1S)-1-[4-[[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one

C26H34N6O3 — CID 126540355

About 1-ethyl-7-[[(1S)-1-[4-[[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one

1-ethyl-7-[[(1S)-1-[4-[[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 126540355) has the molecular formula C26H34N6O3 and a molecular weight of 478.60 g/mol. Its IUPAC name is 1-ethyl-7-[[(1S)-1-[4-[[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

• Compound Name: 1-ethyl-7-[[(1S)-1-[4-[[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
• PubChem CID: 126540355
• Molecular Formula: C26H34N6O3
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.27
• IUPAC Name: 1-ethyl-7-[[(1S)-1-[4-[[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
• SMILES: C=CC(=O)N1CCC(N(C)Cc2ccc([C@H](C)Nc3ncc4c(n3)N(CC)C(=O)OC4)cc2)CC1
• InChI: InChI=1S/C26H34N6O3/c1-5-23(33)31-13-11-22(12-14-31)30(4)16-19-7-9-20(10-8-19)18(3)28-25-27-15-21-17-35-26(34)32(6-2)24(21)29-25/h5,7-10,15,18,22H,1,6,11-14,16-17H2,2-4H3,(H,27,28,29)/t18-/m0/s1
• InChIKey: DYROKBWIUGQINH-SFHVURJKSA-N
• XLogP: 3.73
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-[[(1S)-1-[4-[[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one?

The IUPAC name of 1-ethyl-7-[[(1S)-1-[4-[[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one (CID 126540355) is 1-ethyl-7-[[(1S)-1-[4-[[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

What is the SMILES notation for 1-ethyl-7-[[(1S)-1-[4-[[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one?

The canonical SMILES for 1-ethyl-7-[[(1S)-1-[4-[[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one is C=CC(=O)N1CCC(N(C)Cc2ccc([C@H](C)Nc3ncc4c(n3)N(CC)C(=O)OC4)cc2)CC1.

What is the InChIKey of 1-ethyl-7-[[(1S)-1-[4-[[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one?

The InChIKey is DYROKBWIUGQINH-SFHVURJKSA-N. The full InChI is InChI=1S/C26H34N6O3/c1-5-23(33)31-13-11-22(12-14-31)30(4)16-19-7-9-20(10-8-19)18(3)28-25-27-15-21-17-35-26(34)32(6-2)24(21)29-25/h5,7-10,15,18,22H,1,6,11-14,16-17H2,2-4H3,(H,27,28,29)/t18-/m0/s1.

What are the key properties of 1-ethyl-7-[[(1S)-1-[4-[[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one?

1-ethyl-7-[[(1S)-1-[4-[[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 478.60 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-7-[[(1S)-1-[4-[[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 126540355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).