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

C21H24N4O4 — CID 22667145

IUPAC1-butyl-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
SMILESCCCCNC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1
InChIInChI=1S/C21H24N4O4/c1-4-5-10-22-21(26)25-14-6-8-15(9-7-14)29-20-16-11-18(27-2)19(28-3)12-17(16)23-13-24-20/h6-9,11-13H,4-5,10H2,1-3H3,(H2,22,25,26)
InChIKeyIDNHCMZLIRXIKO-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.36
Rot. Bonds8

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

1-butyl-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea (PubChem CID 22667145) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-butyl-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-butyl-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
PubChem CID22667145
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name1-butyl-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
SMILESCCCCNC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1
InChIInChI=1S/C21H24N4O4/c1-4-5-10-22-21(26)25-14-6-8-15(9-7-14)29-20-16-11-18(27-2)19(28-3)12-17(16)23-13-24-20/h6-9,11-13H,4-5,10H2,1-3H3,(H2,22,25,26)
InChIKeyIDNHCMZLIRXIKO-UHFFFAOYSA-N
XLogP4.36
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
The IUPAC name of 1-butyl-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea (CID 22667145) is 1-butyl-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea.
What is the SMILES notation for 1-butyl-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
The canonical SMILES for 1-butyl-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea is CCCCNC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1.
What is the InChIKey of 1-butyl-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
The InChIKey is IDNHCMZLIRXIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-4-5-10-22-21(26)25-14-6-8-15(9-7-14)29-20-16-11-18(27-2)19(28-3)12-17(16)23-13-24-20/h6-9,11-13H,4-5,10H2,1-3H3,(H2,22,25,26).
What are the key properties of 1-butyl-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
1-butyl-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea has a molecular weight of 396.45 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 22667145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).