1-(1-tert-butylpyrazol-4-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea

C24H26N6O4 — CID 56954309

IUPAC1-(1-tert-butylpyrazol-4-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
SMILESCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cnn(C(C)(C)C)c4)c3)c2cc1OC
InChIInChI=1S/C24H26N6O4/c1-24(2,3)30-13-16(12-27-30)29-23(31)28-15-7-6-8-17(9-15)34-22-18-10-20(32-4)21(33-5)11-19(18)25-14-26-22/h6-14H,1-5H3,(H2,28,29,31)
InChIKeyIFXAOWUQOMSUJO-UHFFFAOYSA-N
MW462.51 g/mol
LogP5.03
Rot. Bonds6

About 1-(1-tert-butylpyrazol-4-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea

1-(1-tert-butylpyrazol-4-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea (PubChem CID 56954309) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is 1-(1-tert-butylpyrazol-4-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-(1-tert-butylpyrazol-4-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
PubChem CID56954309
Molecular FormulaC24H26N6O4
Molecular Weight462.51 g/mol
Exact Mass462.20
IUPAC Name1-(1-tert-butylpyrazol-4-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
SMILESCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cnn(C(C)(C)C)c4)c3)c2cc1OC
InChIInChI=1S/C24H26N6O4/c1-24(2,3)30-13-16(12-27-30)29-23(31)28-15-7-6-8-17(9-15)34-22-18-10-20(32-4)21(33-5)11-19(18)25-14-26-22/h6-14H,1-5H3,(H2,28,29,31)
InChIKeyIFXAOWUQOMSUJO-UHFFFAOYSA-N
XLogP5.03
TPSA112.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylpyrazol-4-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
The IUPAC name of 1-(1-tert-butylpyrazol-4-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea (CID 56954309) is 1-(1-tert-butylpyrazol-4-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea.
What is the SMILES notation for 1-(1-tert-butylpyrazol-4-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
The canonical SMILES for 1-(1-tert-butylpyrazol-4-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea is COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cnn(C(C)(C)C)c4)c3)c2cc1OC.
What is the InChIKey of 1-(1-tert-butylpyrazol-4-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
The InChIKey is IFXAOWUQOMSUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4/c1-24(2,3)30-13-16(12-27-30)29-23(31)28-15-7-6-8-17(9-15)34-22-18-10-20(32-4)21(33-5)11-19(18)25-14-26-22/h6-14H,1-5H3,(H2,28,29,31).
What are the key properties of 1-(1-tert-butylpyrazol-4-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
1-(1-tert-butylpyrazol-4-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea has a molecular weight of 462.51 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylpyrazol-4-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 56954309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).