2-(3-tert-butyl-2H-pyrrol-5-yl)-1-[3-(6-methoxy-7-methylquinazolin-4-yl)oxyphenyl]guanidine

C25H28N6O2 — CID 126727555

IUPAC2-(3-tert-butyl-2H-pyrrol-5-yl)-1-[3-(6-methoxy-7-methylquinazolin-4-yl)oxyphenyl]guanidine
SMILESCOc1cc2c(Oc3cccc(N/C(N)=N/C4=NCC(C(C)(C)C)=C4)c3)ncnc2cc1C
InChIInChI=1S/C25H28N6O2/c1-15-9-20-19(12-21(15)32-5)23(29-14-28-20)33-18-8-6-7-17(11-18)30-24(26)31-22-10-16(13-27-22)25(2,3)4/h6-12,14H,13H2,1-5H3,(H3,26,27,30,31)
InChIKeyFVCVHHUUTOPZKH-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.85
Rot. Bonds4

About 2-(3-tert-butyl-2H-pyrrol-5-yl)-1-[3-(6-methoxy-7-methylquinazolin-4-yl)oxyphenyl]guanidine

2-(3-tert-butyl-2H-pyrrol-5-yl)-1-[3-(6-methoxy-7-methylquinazolin-4-yl)oxyphenyl]guanidine (PubChem CID 126727555) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-(3-tert-butyl-2H-pyrrol-5-yl)-1-[3-(6-methoxy-7-methylquinazolin-4-yl)oxyphenyl]guanidine.

Molecular Properties

Compound Name2-(3-tert-butyl-2H-pyrrol-5-yl)-1-[3-(6-methoxy-7-methylquinazolin-4-yl)oxyphenyl]guanidine
PubChem CID126727555
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name2-(3-tert-butyl-2H-pyrrol-5-yl)-1-[3-(6-methoxy-7-methylquinazolin-4-yl)oxyphenyl]guanidine
SMILESCOc1cc2c(Oc3cccc(N/C(N)=N/C4=NCC(C(C)(C)C)=C4)c3)ncnc2cc1C
InChIInChI=1S/C25H28N6O2/c1-15-9-20-19(12-21(15)32-5)23(29-14-28-20)33-18-8-6-7-17(11-18)30-24(26)31-22-10-16(13-27-22)25(2,3)4/h6-12,14H,13H2,1-5H3,(H3,26,27,30,31)
InChIKeyFVCVHHUUTOPZKH-UHFFFAOYSA-N
XLogP4.85
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[3-(hydroxyamino)phenoxy]-6-methoxyquinazolin-7-ol
CID 137132890
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(oxiran-2-ylmethoxy)quinazolin-4-yl]oxyphenyl]urea
CID 87187452
1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 172817866
1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea;dihydrochloride
CID 140870669
1-[3-tert-butyl-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
CID 58267962
2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-N-(3-methoxyphenyl)acetamide
CID 57396557
1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
CID 58267871
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(3-methylsulfonylpropoxy)quinazolin-4-yl]oxyphenyl]urea
CID 58267940
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)oxyphenyl]urea
CID 58267810
1-[5-(1,3-difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[3-(7-ethoxy-6-methoxyquinazolin-4-yl)oxyphenyl]urea
CID 58267732
1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea;hydrochloride
CID 160806294
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyphenyl]urea
CID 56658305

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-2H-pyrrol-5-yl)-1-[3-(6-methoxy-7-methylquinazolin-4-yl)oxyphenyl]guanidine?
The IUPAC name of 2-(3-tert-butyl-2H-pyrrol-5-yl)-1-[3-(6-methoxy-7-methylquinazolin-4-yl)oxyphenyl]guanidine (CID 126727555) is 2-(3-tert-butyl-2H-pyrrol-5-yl)-1-[3-(6-methoxy-7-methylquinazolin-4-yl)oxyphenyl]guanidine.
What is the SMILES notation for 2-(3-tert-butyl-2H-pyrrol-5-yl)-1-[3-(6-methoxy-7-methylquinazolin-4-yl)oxyphenyl]guanidine?
The canonical SMILES for 2-(3-tert-butyl-2H-pyrrol-5-yl)-1-[3-(6-methoxy-7-methylquinazolin-4-yl)oxyphenyl]guanidine is COc1cc2c(Oc3cccc(N/C(N)=N/C4=NCC(C(C)(C)C)=C4)c3)ncnc2cc1C.
What is the InChIKey of 2-(3-tert-butyl-2H-pyrrol-5-yl)-1-[3-(6-methoxy-7-methylquinazolin-4-yl)oxyphenyl]guanidine?
The InChIKey is FVCVHHUUTOPZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-15-9-20-19(12-21(15)32-5)23(29-14-28-20)33-18-8-6-7-17(11-18)30-24(26)31-22-10-16(13-27-22)25(2,3)4/h6-12,14H,13H2,1-5H3,(H3,26,27,30,31).
What are the key properties of 2-(3-tert-butyl-2H-pyrrol-5-yl)-1-[3-(6-methoxy-7-methylquinazolin-4-yl)oxyphenyl]guanidine?
2-(3-tert-butyl-2H-pyrrol-5-yl)-1-[3-(6-methoxy-7-methylquinazolin-4-yl)oxyphenyl]guanidine has a molecular weight of 444.54 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-2H-pyrrol-5-yl)-1-[3-(6-methoxy-7-methylquinazolin-4-yl)oxyphenyl]guanidine is sourced from PubChem (CID 126727555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).