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

C28H36N6O3 — CID 166925985

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

7-[[(1S)-1-[4-[cyclobutyl-(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 166925985) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is 7-[[(1S)-1-[4-[cyclobutyl-(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

• Compound Name: 7-[[(1S)-1-[4-[cyclobutyl-(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
• PubChem CID: 166925985
• Molecular Formula: C28H36N6O3
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.28
• IUPAC Name: 7-[[(1S)-1-[4-[cyclobutyl-(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
• SMILES: C=CC(=O)N1CCN(C(c2ccc([C@H](C)Nc3ncc4c(n3)N(CC)C(=O)OC4)cc2)C2CCC2)CC1
• InChI: InChI=1S/C28H36N6O3/c1-4-24(35)32-13-15-33(16-14-32)25(21-7-6-8-21)22-11-9-20(10-12-22)19(3)30-27-29-17-23-18-37-28(36)34(5-2)26(23)31-27/h4,9-12,17,19,21,25H,1,5-8,13-16,18H2,2-3H3,(H,29,30,31)/t19-,25?/m0/s1
• InChIKey: XRTUCYSGTFDYDG-UBDBMELISA-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 7-[[(1S)-1-[4-[cyclobutyl-(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?

The IUPAC name of 7-[[(1S)-1-[4-[cyclobutyl-(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (CID 166925985) is 7-[[(1S)-1-[4-[cyclobutyl-(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

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

The canonical SMILES for 7-[[(1S)-1-[4-[cyclobutyl-(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is C=CC(=O)N1CCN(C(c2ccc([C@H](C)Nc3ncc4c(n3)N(CC)C(=O)OC4)cc2)C2CCC2)CC1.

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

The InChIKey is XRTUCYSGTFDYDG-UBDBMELISA-N. The full InChI is InChI=1S/C28H36N6O3/c1-4-24(35)32-13-15-33(16-14-32)25(21-7-6-8-21)22-11-9-20(10-12-22)19(3)30-27-29-17-23-18-37-28(36)34(5-2)26(23)31-27/h4,9-12,17,19,21,25H,1,5-8,13-16,18H2,2-3H3,(H,29,30,31)/t19-,25?/m0/s1.

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

7-[[(1S)-1-[4-[cyclobutyl-(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-1-ethyl-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 7-[[(1S)-1-[4-[cyclobutyl-(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 166925985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).