tert-butyl 2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl-[(2R)-2-hydroxypropyl]amino]acetate

C25H29ClFN5O6 — CID 21345330

About tert-butyl 2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl-[(2R)-2-hydroxypropyl]amino]acetate

tert-butyl 2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl-[(2R)-2-hydroxypropyl]amino]acetate (PubChem CID 21345330) has the molecular formula C25H29ClFN5O6 and a molecular weight of 549.99 g/mol. Its IUPAC name is tert-butyl 2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl-[(2R)-2-hydroxypropyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl-[(2R)-2-hydroxypropyl]amino]acetate
• PubChem CID: 21345330
• Molecular Formula: C25H29ClFN5O6
• Molecular Weight: 549.99 g/mol
• Exact Mass: 549.18
• IUPAC Name: tert-butyl 2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl-[(2R)-2-hydroxypropyl]amino]acetate
• SMILES: C[C@@H](O)CN(CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1[N+](=O)[O-])CC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H29ClFN5O6/c1-15(33)12-31(13-23(34)38-25(2,3)4)7-8-37-22-11-20-17(10-21(22)32(35)36)24(29-14-28-20)30-16-5-6-19(27)18(26)9-16/h5-6,9-11,14-15,33H,7-8,12-13H2,1-4H3,(H,28,29,30)/t15-/m1/s1
• InChIKey: HIABGPKLUWWULM-OAHLLOKOSA-N
• XLogP: 4.48
• TPSA: 139.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.99
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl-[(2R)-2-hydroxypropyl]amino]acetate?

The IUPAC name of tert-butyl 2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl-[(2R)-2-hydroxypropyl]amino]acetate (CID 21345330) is tert-butyl 2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl-[(2R)-2-hydroxypropyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl-[(2R)-2-hydroxypropyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl-[(2R)-2-hydroxypropyl]amino]acetate is C[C@@H](O)CN(CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1[N+](=O)[O-])CC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl-[(2R)-2-hydroxypropyl]amino]acetate?

The InChIKey is HIABGPKLUWWULM-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H29ClFN5O6/c1-15(33)12-31(13-23(34)38-25(2,3)4)7-8-37-22-11-20-17(10-21(22)32(35)36)24(29-14-28-20)30-16-5-6-19(27)18(26)9-16/h5-6,9-11,14-15,33H,7-8,12-13H2,1-4H3,(H,28,29,30)/t15-/m1/s1.

What are the key properties of tert-butyl 2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl-[(2R)-2-hydroxypropyl]amino]acetate?

tert-butyl 2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl-[(2R)-2-hydroxypropyl]amino]acetate has a molecular weight of 549.99 g/mol, XLogP of 4.48, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl-[(2R)-2-hydroxypropyl]amino]acetate is sourced from PubChem (CID 21345330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).