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

C31H41N5O3 — CID 167469464

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

7-[(4R)-4-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]pentyl]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 167469464) has the molecular formula C31H41N5O3 and a molecular weight of 531.70 g/mol. Its IUPAC name is 7-[(4R)-4-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]pentyl]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

• Compound Name: 7-[(4R)-4-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]pentyl]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
• PubChem CID: 167469464
• Molecular Formula: C31H41N5O3
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.32
• IUPAC Name: 7-[(4R)-4-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]pentyl]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
• SMILES: C=CC(=O)N1CCN([C@@H](CC2CC2)c2ccc([C@H](C)CCCc3ncc4c(n3)N(CC)C(=O)OC4)cc2)CC1
• InChI: InChI=1S/C31H41N5O3/c1-4-29(37)35-17-15-34(16-18-35)27(19-23-9-10-23)25-13-11-24(12-14-25)22(3)7-6-8-28-32-20-26-21-39-31(38)36(5-2)30(26)33-28/h4,11-14,20,22-23,27H,1,5-10,15-19,21H2,2-3H3/t22-,27+/m1/s1
• InChIKey: FZQLRHVHTGYYLV-AMGIVPHBSA-N
• XLogP: 5.25
• TPSA: 78.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7-[(4R)-4-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]pentyl]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (CID 167469464) is 7-[(4R)-4-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]pentyl]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

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

The canonical SMILES for 7-[(4R)-4-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]pentyl]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is C=CC(=O)N1CCN([C@@H](CC2CC2)c2ccc([C@H](C)CCCc3ncc4c(n3)N(CC)C(=O)OC4)cc2)CC1.

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

The InChIKey is FZQLRHVHTGYYLV-AMGIVPHBSA-N. The full InChI is InChI=1S/C31H41N5O3/c1-4-29(37)35-17-15-34(16-18-35)27(19-23-9-10-23)25-13-11-24(12-14-25)22(3)7-6-8-28-32-20-26-21-39-31(38)36(5-2)30(26)33-28/h4,11-14,20,22-23,27H,1,5-10,15-19,21H2,2-3H3/t22-,27+/m1/s1.

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

7-[(4R)-4-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]pentyl]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 531.70 g/mol, XLogP of 5.25, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4R)-4-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]pentyl]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 167469464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).