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

C25H32N6O4 — CID 126540353

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

1-[(2R)-1-hydroxypropan-2-yl]-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 126540353) has the molecular formula C25H32N6O4 and a molecular weight of 480.57 g/mol. Its IUPAC name is 1-[(2R)-1-hydroxypropan-2-yl]-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

• Compound Name: 1-[(2R)-1-hydroxypropan-2-yl]-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
• PubChem CID: 126540353
• Molecular Formula: C25H32N6O4
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.25
• IUPAC Name: 1-[(2R)-1-hydroxypropan-2-yl]-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
• SMILES: C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3ncc4c(n3)N([C@H](C)CO)C(=O)OC4)cc2)CC1
• InChI: InChI=1S/C25H32N6O4/c1-4-22(33)30-11-9-29(10-12-30)14-19-5-7-20(8-6-19)18(3)27-24-26-13-21-16-35-25(34)31(17(2)15-32)23(21)28-24/h4-8,13,17-18,32H,1,9-12,14-16H2,2-3H3,(H,26,27,28)/t17-,18+/m1/s1
• InChIKey: UGHGINTURALDSU-MSOLQXFVSA-N
• XLogP: 2.32
• TPSA: 111.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
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-[(2R)-1-hydroxypropan-2-yl]-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one?

The IUPAC name of 1-[(2R)-1-hydroxypropan-2-yl]-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one (CID 126540353) is 1-[(2R)-1-hydroxypropan-2-yl]-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

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

The canonical SMILES for 1-[(2R)-1-hydroxypropan-2-yl]-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one is C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3ncc4c(n3)N([C@H](C)CO)C(=O)OC4)cc2)CC1.

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

The InChIKey is UGHGINTURALDSU-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H32N6O4/c1-4-22(33)30-11-9-29(10-12-30)14-19-5-7-20(8-6-19)18(3)27-24-26-13-21-16-35-25(34)31(17(2)15-32)23(21)28-24/h4-8,13,17-18,32H,1,9-12,14-16H2,2-3H3,(H,26,27,28)/t17-,18+/m1/s1.

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

1-[(2R)-1-hydroxypropan-2-yl]-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 480.57 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-1-hydroxypropan-2-yl]-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 126540353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).