1-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea

C30H36N6O4 — CID 56954223

IUPAC1-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
SMILESCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4C4CCCCC4)c3)c2cc1OC
InChIInChI=1S/C30H36N6O4/c1-30(2,3)26-17-27(36(35-26)20-11-7-6-8-12-20)34-29(37)33-19-10-9-13-21(14-19)40-28-22-15-24(38-4)25(39-5)16-23(22)31-18-32-28/h9-10,13-18,20H,6-8,11-12H2,1-5H3,(H2,33,34,37)
InChIKeyJXASCTLUTOLAIV-UHFFFAOYSA-N
MW544.66 g/mol
LogP7.08
Rot. Bonds7

About 1-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea

1-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea (PubChem CID 56954223) has the molecular formula C30H36N6O4 and a molecular weight of 544.66 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
PubChem CID56954223
Molecular FormulaC30H36N6O4
Molecular Weight544.66 g/mol
Exact Mass544.28
IUPAC Name1-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
SMILESCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4C4CCCCC4)c3)c2cc1OC
InChIInChI=1S/C30H36N6O4/c1-30(2,3)26-17-27(36(35-26)20-11-7-6-8-12-20)34-29(37)33-19-10-9-13-21(14-19)40-28-22-15-24(38-4)25(39-5)16-23(22)31-18-32-28/h9-10,13-18,20H,6-8,11-12H2,1-5H3,(H2,33,34,37)
InChIKeyJXASCTLUTOLAIV-UHFFFAOYSA-N
XLogP7.08
TPSA112.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea (CID 56954223) is 1-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea is COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4C4CCCCC4)c3)c2cc1OC.
What is the InChIKey of 1-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
The InChIKey is JXASCTLUTOLAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O4/c1-30(2,3)26-17-27(36(35-26)20-11-7-6-8-12-20)34-29(37)33-19-10-9-13-21(14-19)40-28-22-15-24(38-4)25(39-5)16-23(22)31-18-32-28/h9-10,13-18,20H,6-8,11-12H2,1-5H3,(H2,33,34,37).
What are the key properties of 1-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
1-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea has a molecular weight of 544.66 g/mol, XLogP of 7.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 56954223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).