N-[1-[1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]propyl]piperidin-4-yl]prop-2-enamide

C27H36N6O3 — CID 166926011

About N-[1-[1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]propyl]piperidin-4-yl]prop-2-enamide

N-[1-[1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]propyl]piperidin-4-yl]prop-2-enamide (PubChem CID 166926011) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is N-[1-[1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]propyl]piperidin-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]propyl]piperidin-4-yl]prop-2-enamide
• PubChem CID: 166926011
• Molecular Formula: C27H36N6O3
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.28
• IUPAC Name: N-[1-[1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]propyl]piperidin-4-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1CCN(C(CC)c2ccc([C@H](C)Nc3ncc4c(n3)N(CC)C(=O)OC4)cc2)CC1
• InChI: InChI=1S/C27H36N6O3/c1-5-23(32-14-12-22(13-15-32)30-24(34)6-2)20-10-8-19(9-11-20)18(4)29-26-28-16-21-17-36-27(35)33(7-3)25(21)31-26/h6,8-11,16,18,22-23H,2,5,7,12-15,17H2,1,3-4H3,(H,30,34)(H,28,29,31)/t18-,23?/m0/s1
• InChIKey: GJMDMXHWGRIYMJ-XNUZUHMRSA-N
• XLogP: 4.34
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
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 N-[1-[1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]propyl]piperidin-4-yl]prop-2-enamide?

The IUPAC name of N-[1-[1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]propyl]piperidin-4-yl]prop-2-enamide (CID 166926011) is N-[1-[1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]propyl]piperidin-4-yl]prop-2-enamide.

What is the SMILES notation for N-[1-[1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]propyl]piperidin-4-yl]prop-2-enamide?

The canonical SMILES for N-[1-[1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]propyl]piperidin-4-yl]prop-2-enamide is C=CC(=O)NC1CCN(C(CC)c2ccc([C@H](C)Nc3ncc4c(n3)N(CC)C(=O)OC4)cc2)CC1.

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

The InChIKey is GJMDMXHWGRIYMJ-XNUZUHMRSA-N. The full InChI is InChI=1S/C27H36N6O3/c1-5-23(32-14-12-22(13-15-32)30-24(34)6-2)20-10-8-19(9-11-20)18(4)29-26-28-16-21-17-36-27(35)33(7-3)25(21)31-26/h6,8-11,16,18,22-23H,2,5,7,12-15,17H2,1,3-4H3,(H,30,34)(H,28,29,31)/t18-,23?/m0/s1.

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

N-[1-[1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]propyl]piperidin-4-yl]prop-2-enamide has a molecular weight of 492.62 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]propyl]piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 166926011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).