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

C24H29N5O4 — CID 126540084

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

1-propan-2-yl-7-[[(1S)-1-[4-[(1-prop-2-enoylazetidin-3-yl)methoxy]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 126540084) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is 1-propan-2-yl-7-[[(1S)-1-[4-[(1-prop-2-enoylazetidin-3-yl)methoxy]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

• Compound Name: 1-propan-2-yl-7-[[(1S)-1-[4-[(1-prop-2-enoylazetidin-3-yl)methoxy]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
• PubChem CID: 126540084
• Molecular Formula: C24H29N5O4
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.22
• IUPAC Name: 1-propan-2-yl-7-[[(1S)-1-[4-[(1-prop-2-enoylazetidin-3-yl)methoxy]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
• SMILES: C=CC(=O)N1CC(COc2ccc([C@H](C)Nc3ncc4c(n3)N(C(C)C)C(=O)OC4)cc2)C1
• InChI: InChI=1S/C24H29N5O4/c1-5-21(30)28-11-17(12-28)13-32-20-8-6-18(7-9-20)16(4)26-23-25-10-19-14-33-24(31)29(15(2)3)22(19)27-23/h5-10,15-17H,1,11-14H2,2-4H3,(H,25,26,27)/t16-/m0/s1
• InChIKey: GLPLUKHLPYFWBS-INIZCTEOSA-N
• XLogP: 3.54
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	3.54
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 1-propan-2-yl-7-[[(1S)-1-[4-[(1-prop-2-enoylazetidin-3-yl)methoxy]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one?

The IUPAC name of 1-propan-2-yl-7-[[(1S)-1-[4-[(1-prop-2-enoylazetidin-3-yl)methoxy]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one (CID 126540084) is 1-propan-2-yl-7-[[(1S)-1-[4-[(1-prop-2-enoylazetidin-3-yl)methoxy]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

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

The canonical SMILES for 1-propan-2-yl-7-[[(1S)-1-[4-[(1-prop-2-enoylazetidin-3-yl)methoxy]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one is C=CC(=O)N1CC(COc2ccc([C@H](C)Nc3ncc4c(n3)N(C(C)C)C(=O)OC4)cc2)C1.

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

The InChIKey is GLPLUKHLPYFWBS-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-5-21(30)28-11-17(12-28)13-32-20-8-6-18(7-9-20)16(4)26-23-25-10-19-14-33-24(31)29(15(2)3)22(19)27-23/h5-10,15-17H,1,11-14H2,2-4H3,(H,25,26,27)/t16-/m0/s1.

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

1-propan-2-yl-7-[[(1S)-1-[4-[(1-prop-2-enoylazetidin-3-yl)methoxy]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 451.53 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-propan-2-yl-7-[[(1S)-1-[4-[(1-prop-2-enoylazetidin-3-yl)methoxy]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 126540084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).