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

C28H38N6O2 — CID 175905428

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

7-[[(1S)-1-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 175905428) has the molecular formula C28H38N6O2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 7-[[(1S)-1-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

• Compound Name: 7-[[(1S)-1-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
• PubChem CID: 175905428
• Molecular Formula: C28H38N6O2
• Molecular Weight: 490.65 g/mol
• Exact Mass: 490.31
• IUPAC Name: 7-[[(1S)-1-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
• SMILES: C=CCN1CCN([C@@H](CC2CC2)c2ccc([C@H](C)Nc3ncc4c(n3)N(CC)C(=O)OC4)cc2)CC1
• InChI: InChI=1S/C28H38N6O2/c1-4-12-32-13-15-33(16-14-32)25(17-21-6-7-21)23-10-8-22(9-11-23)20(3)30-27-29-18-24-19-36-28(35)34(5-2)26(24)31-27/h4,8-11,18,20-21,25H,1,5-7,12-17,19H2,2-3H3,(H,29,30,31)/t20-,25-/m0/s1
• InChIKey: AHVBLYXURZKNFE-CPJSRVTESA-N
• XLogP: 4.77
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.65
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[(1S)-1-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?

The IUPAC name of 7-[[(1S)-1-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (CID 175905428) is 7-[[(1S)-1-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enylpiperazin-1-yl)ethyl]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-[(1S)-2-cyclopropyl-1-(4-prop-2-enylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?

The canonical SMILES for 7-[[(1S)-1-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is C=CCN1CCN([C@@H](CC2CC2)c2ccc([C@H](C)Nc3ncc4c(n3)N(CC)C(=O)OC4)cc2)CC1.

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

The InChIKey is AHVBLYXURZKNFE-CPJSRVTESA-N. The full InChI is InChI=1S/C28H38N6O2/c1-4-12-32-13-15-33(16-14-32)25(17-21-6-7-21)23-10-8-22(9-11-23)20(3)30-27-29-18-24-19-36-28(35)34(5-2)26(24)31-27/h4,8-11,18,20-21,25H,1,5-7,12-17,19H2,2-3H3,(H,29,30,31)/t20-,25-/m0/s1.

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

7-[[(1S)-1-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 490.65 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(1S)-1-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 175905428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).