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

C24H19F3N4O4 — CID 56679129

IUPAC1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)c2cc1OC
InChIInChI=1S/C24H19F3N4O4/c1-33-20-11-18-19(12-21(20)34-2)28-13-29-22(18)35-17-8-4-7-16(10-17)31-23(32)30-15-6-3-5-14(9-15)24(25,26)27/h3-13H,1-2H3,(H2,30,31,32)
InChIKeyQPJTXOPHNPRKOS-UHFFFAOYSA-N
MW484.43 g/mol
LogP6.10
Rot. Bonds6

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

1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 56679129) has the molecular formula C24H19F3N4O4 and a molecular weight of 484.43 g/mol. Its IUPAC name is 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID56679129
Molecular FormulaC24H19F3N4O4
Molecular Weight484.43 g/mol
Exact Mass484.14
IUPAC Name1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)c2cc1OC
InChIInChI=1S/C24H19F3N4O4/c1-33-20-11-18-19(12-21(20)34-2)28-13-29-22(18)35-17-8-4-7-16(10-17)31-23(32)30-15-6-3-5-14(9-15)24(25,26)27/h3-13H,1-2H3,(H2,30,31,32)
InChIKeyQPJTXOPHNPRKOS-UHFFFAOYSA-N
XLogP6.10
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.43
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 56679129) is 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)c2cc1OC.
What is the InChIKey of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is QPJTXOPHNPRKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O4/c1-33-20-11-18-19(12-21(20)34-2)28-13-29-22(18)35-17-8-4-7-16(10-17)31-23(32)30-15-6-3-5-14(9-15)24(25,26)27/h3-13H,1-2H3,(H2,30,31,32).
What are the key properties of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 484.43 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 56679129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).