1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea

C24H26N6O4 — CID 11155454

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea
SMILESCOc1cc2ncnc(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)c2cc1OC
InChIInChI=1S/C24H26N6O4/c1-24(2,3)20-12-21(30-34-20)29-23(31)28-15-8-6-14(7-9-15)27-22-16-10-18(32-4)19(33-5)11-17(16)25-13-26-22/h6-13H,1-5H3,(H,25,26,27)(H2,28,29,30,31)
InChIKeyJWDQUGVEIYDIDB-UHFFFAOYSA-N
MW462.51 g/mol
LogP5.32
Rot. Bonds6

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea (PubChem CID 11155454) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea
PubChem CID11155454
Molecular FormulaC24H26N6O4
Molecular Weight462.51 g/mol
Exact Mass462.20
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea
SMILESCOc1cc2ncnc(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)c2cc1OC
InChIInChI=1S/C24H26N6O4/c1-24(2,3)20-12-21(30-34-20)29-23(31)28-15-8-6-14(7-9-15)27-22-16-10-18(32-4)19(33-5)11-17(16)25-13-26-22/h6-13H,1-5H3,(H,25,26,27)(H2,28,29,30,31)
InChIKeyJWDQUGVEIYDIDB-UHFFFAOYSA-N
XLogP5.32
TPSA123.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea (CID 11155454) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea is COc1cc2ncnc(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)c2cc1OC.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea?
The InChIKey is JWDQUGVEIYDIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4/c1-24(2,3)20-12-21(30-34-20)29-23(31)28-15-8-6-14(7-9-15)27-22-16-10-18(32-4)19(33-5)11-17(16)25-13-26-22/h6-13H,1-5H3,(H,25,26,27)(H2,28,29,30,31).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea has a molecular weight of 462.51 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea is sourced from PubChem (CID 11155454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).