1-(2,4-difluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea

C23H18F2N4O4 — CID 22667101

IUPAC1-(2,4-difluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
SMILESCOc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)cc3)c2cc1OC
InChIInChI=1S/C23H18F2N4O4/c1-31-20-10-16-19(11-21(20)32-2)26-12-27-22(16)33-15-6-4-14(5-7-15)28-23(30)29-18-8-3-13(24)9-17(18)25/h3-12H,1-2H3,(H2,28,29,30)
InChIKeyFMQNPBJPCTVJNH-UHFFFAOYSA-N
MW452.42 g/mol
LogP5.36
Rot. Bonds6

About 1-(2,4-difluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea

1-(2,4-difluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea (PubChem CID 22667101) has the molecular formula C23H18F2N4O4 and a molecular weight of 452.42 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
PubChem CID22667101
Molecular FormulaC23H18F2N4O4
Molecular Weight452.42 g/mol
Exact Mass452.13
IUPAC Name1-(2,4-difluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
SMILESCOc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)cc3)c2cc1OC
InChIInChI=1S/C23H18F2N4O4/c1-31-20-10-16-19(11-21(20)32-2)26-12-27-22(16)33-15-6-4-14(5-7-15)28-23(30)29-18-8-3-13(24)9-17(18)25/h3-12H,1-2H3,(H2,28,29,30)
InChIKeyFMQNPBJPCTVJNH-UHFFFAOYSA-N
XLogP5.36
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.42
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea (CID 22667101) is 1-(2,4-difluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea is COc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)cc3)c2cc1OC.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
The InChIKey is FMQNPBJPCTVJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O4/c1-31-20-10-16-19(11-21(20)32-2)26-12-27-22(16)33-15-6-4-14(5-7-15)28-23(30)29-18-8-3-13(24)9-17(18)25/h3-12H,1-2H3,(H2,28,29,30).
What are the key properties of 1-(2,4-difluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
1-(2,4-difluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea has a molecular weight of 452.42 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 22667101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).