1-propan-2-yl-7-[[(1S)-1-[4-[1-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)propyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one

C28H36N6O3 — CID 168786832

About 1-propan-2-yl-7-[[(1S)-1-[4-[1-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)propyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one

1-propan-2-yl-7-[[(1S)-1-[4-[1-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)propyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 168786832) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is 1-propan-2-yl-7-[[(1S)-1-[4-[1-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)propyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

• Compound Name: 1-propan-2-yl-7-[[(1S)-1-[4-[1-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)propyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
• PubChem CID: 168786832
• Molecular Formula: C28H36N6O3
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.28
• IUPAC Name: 1-propan-2-yl-7-[[(1S)-1-[4-[1-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)propyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
• SMILES: C=CC(=O)N1CC2(C1)CN(C(CC)c1ccc([C@H](C)Nc3ncc4c(n3)N(C(C)C)C(=O)OC4)cc1)C2
• InChI: InChI=1S/C28H36N6O3/c1-6-23(32-14-28(15-32)16-33(17-28)24(35)7-2)21-10-8-20(9-11-21)19(5)30-26-29-12-22-13-37-27(36)34(18(3)4)25(22)31-26/h7-12,18-19,23H,2,6,13-17H2,1,3-5H3,(H,29,30,31)/t19-,23?/m0/s1
• InChIKey: MEWYVABNBHOSND-HSTJUUNISA-N
• XLogP: 4.30
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	4.30
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-propan-2-yl-7-[[(1S)-1-[4-[1-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)propyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one?

The IUPAC name of 1-propan-2-yl-7-[[(1S)-1-[4-[1-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)propyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one (CID 168786832) is 1-propan-2-yl-7-[[(1S)-1-[4-[1-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)propyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

What is the SMILES notation for 1-propan-2-yl-7-[[(1S)-1-[4-[1-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)propyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one?

The canonical SMILES for 1-propan-2-yl-7-[[(1S)-1-[4-[1-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)propyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one is C=CC(=O)N1CC2(C1)CN(C(CC)c1ccc([C@H](C)Nc3ncc4c(n3)N(C(C)C)C(=O)OC4)cc1)C2.

What is the InChIKey of 1-propan-2-yl-7-[[(1S)-1-[4-[1-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)propyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one?

The InChIKey is MEWYVABNBHOSND-HSTJUUNISA-N. The full InChI is InChI=1S/C28H36N6O3/c1-6-23(32-14-28(15-32)16-33(17-28)24(35)7-2)21-10-8-20(9-11-21)19(5)30-26-29-12-22-13-37-27(36)34(18(3)4)25(22)31-26/h7-12,18-19,23H,2,6,13-17H2,1,3-5H3,(H,29,30,31)/t19-,23?/m0/s1.

What are the key properties of 1-propan-2-yl-7-[[(1S)-1-[4-[1-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)propyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one?

1-propan-2-yl-7-[[(1S)-1-[4-[1-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)propyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 504.64 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-propan-2-yl-7-[[(1S)-1-[4-[1-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)propyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 168786832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).