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

C27H36N6O4 — CID 135126455

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

1-ethyl-7-[[(1S)-1-[4-[3-methoxy-1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 135126455) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is 1-ethyl-7-[[(1S)-1-[4-[3-methoxy-1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

• Compound Name: 1-ethyl-7-[[(1S)-1-[4-[3-methoxy-1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
• PubChem CID: 135126455
• Molecular Formula: C27H36N6O4
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.28
• IUPAC Name: 1-ethyl-7-[[(1S)-1-[4-[3-methoxy-1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
• SMILES: C=CC(=O)N1CCN(C(CCOC)c2ccc([C@H](C)Nc3ncc4c(n3)N(CC)C(=O)OC4)cc2)CC1
• InChI: InChI=1S/C27H36N6O4/c1-5-24(34)32-14-12-31(13-15-32)23(11-16-36-4)21-9-7-20(8-10-21)19(3)29-26-28-17-22-18-37-27(35)33(6-2)25(22)30-26/h5,7-10,17,19,23H,1,6,11-16,18H2,2-4H3,(H,28,29,30)/t19-,23?/m0/s1
• InChIKey: JIZFESLDQVTFNP-HSTJUUNISA-N
• XLogP: 3.53
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[3-methoxy-1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one?

The IUPAC name of 1-ethyl-7-[[(1S)-1-[4-[3-methoxy-1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one (CID 135126455) is 1-ethyl-7-[[(1S)-1-[4-[3-methoxy-1-(4-prop-2-enoylpiperazin-1-yl)propyl]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-[3-methoxy-1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one?

The canonical SMILES for 1-ethyl-7-[[(1S)-1-[4-[3-methoxy-1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one is C=CC(=O)N1CCN(C(CCOC)c2ccc([C@H](C)Nc3ncc4c(n3)N(CC)C(=O)OC4)cc2)CC1.

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

The InChIKey is JIZFESLDQVTFNP-HSTJUUNISA-N. The full InChI is InChI=1S/C27H36N6O4/c1-5-24(34)32-14-12-31(13-15-32)23(11-16-36-4)21-9-7-20(8-10-21)19(3)29-26-28-17-22-18-37-27(35)33(6-2)25(22)30-26/h5,7-10,17,19,23H,1,6,11-16,18H2,2-4H3,(H,28,29,30)/t19-,23?/m0/s1.

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

1-ethyl-7-[[(1S)-1-[4-[3-methoxy-1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 508.62 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-7-[[(1S)-1-[4-[3-methoxy-1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 135126455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).