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

C25H28N6O4 — CID 56953629

IUPAC1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
SMILESCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4C)c3)c2cc1OC
InChIInChI=1S/C25H28N6O4/c1-25(2,3)21-13-22(31(4)30-21)29-24(32)28-15-8-7-9-16(10-15)35-23-17-11-19(33-5)20(34-6)12-18(17)26-14-27-23/h7-14H,1-6H3,(H2,28,29,32)
InChIKeyPKTRVWCEEGNMJB-UHFFFAOYSA-N
MW476.54 g/mol
LogP5.11
Rot. Bonds6

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

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea (PubChem CID 56953629) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
PubChem CID56953629
Molecular FormulaC25H28N6O4
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
SMILESCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4C)c3)c2cc1OC
InChIInChI=1S/C25H28N6O4/c1-25(2,3)21-13-22(31(4)30-21)29-24(32)28-15-8-7-9-16(10-15)35-23-17-11-19(33-5)20(34-6)12-18(17)26-14-27-23/h7-14H,1-6H3,(H2,28,29,32)
InChIKeyPKTRVWCEEGNMJB-UHFFFAOYSA-N
XLogP5.11
TPSA112.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea (CID 56953629) is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea is COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4C)c3)c2cc1OC.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
The InChIKey is PKTRVWCEEGNMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4/c1-25(2,3)21-13-22(31(4)30-21)29-24(32)28-15-8-7-9-16(10-15)35-23-17-11-19(33-5)20(34-6)12-18(17)26-14-27-23/h7-14H,1-6H3,(H2,28,29,32).
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea has a molecular weight of 476.54 g/mol, XLogP of 5.11, 6 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-methylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 56953629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).