1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea

C23H23N5O5 — CID 56953738

IUPAC1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea
SMILESCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)C)on4)c3)c2cc1OC
InChIInChI=1S/C23H23N5O5/c1-13(2)18-11-21(28-33-18)27-23(29)26-14-6-5-7-15(8-14)32-22-16-9-19(30-3)20(31-4)10-17(16)24-12-25-22/h5-13H,1-4H3,(H2,26,27,28,29)
InChIKeyYYHBORBBLVUAAA-UHFFFAOYSA-N
MW449.47 g/mol
LogP5.19
Rot. Bonds7

About 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea

1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea (PubChem CID 56953738) has the molecular formula C23H23N5O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea
PubChem CID56953738
Molecular FormulaC23H23N5O5
Molecular Weight449.47 g/mol
Exact Mass449.17
IUPAC Name1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea
SMILESCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)C)on4)c3)c2cc1OC
InChIInChI=1S/C23H23N5O5/c1-13(2)18-11-21(28-33-18)27-23(29)26-14-6-5-7-15(8-14)32-22-16-9-19(30-3)20(31-4)10-17(16)24-12-25-22/h5-13H,1-4H3,(H2,26,27,28,29)
InChIKeyYYHBORBBLVUAAA-UHFFFAOYSA-N
XLogP5.19
TPSA120.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.47
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea (CID 56953738) is 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea is COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)C)on4)c3)c2cc1OC.
What is the InChIKey of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea?
The InChIKey is YYHBORBBLVUAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5/c1-13(2)18-11-21(28-33-18)27-23(29)26-14-6-5-7-15(8-14)32-22-16-9-19(30-3)20(31-4)10-17(16)24-12-25-22/h5-13H,1-4H3,(H2,26,27,28,29).
What are the key properties of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea?
1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea has a molecular weight of 449.47 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 56953738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).