1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-1-methyl-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea

C25H23F3N6O2 — CID 155206513

IUPAC1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-1-methyl-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCN(C)c1ccc2c(Oc3ccc(N(C)C(=O)NCc4ccc(C(F)(F)F)nc4)cc3)ncnc2c1
InChIInChI=1S/C25H23F3N6O2/c1-33(2)18-7-10-20-21(12-18)31-15-32-23(20)36-19-8-5-17(6-9-19)34(3)24(35)30-14-16-4-11-22(29-13-16)25(26,27)28/h4-13,15H,14H2,1-3H3,(H,30,35)
InChIKeyAILNKJJBPAZXOV-UHFFFAOYSA-N
MW496.49 g/mol
LogP5.25
Rot. Bonds6

About 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-1-methyl-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea

1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-1-methyl-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea (PubChem CID 155206513) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-1-methyl-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-1-methyl-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea
PubChem CID155206513
Molecular FormulaC25H23F3N6O2
Molecular Weight496.49 g/mol
Exact Mass496.18
IUPAC Name1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-1-methyl-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCN(C)c1ccc2c(Oc3ccc(N(C)C(=O)NCc4ccc(C(F)(F)F)nc4)cc3)ncnc2c1
InChIInChI=1S/C25H23F3N6O2/c1-33(2)18-7-10-20-21(12-18)31-15-32-23(20)36-19-8-5-17(6-9-19)34(3)24(35)30-14-16-4-11-22(29-13-16)25(26,27)28/h4-13,15H,14H2,1-3H3,(H,30,35)
InChIKeyAILNKJJBPAZXOV-UHFFFAOYSA-N
XLogP5.25
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-1-methyl-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-1-methyl-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea (CID 155206513) is 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-1-methyl-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-1-methyl-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-1-methyl-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea is CN(C)c1ccc2c(Oc3ccc(N(C)C(=O)NCc4ccc(C(F)(F)F)nc4)cc3)ncnc2c1.
What is the InChIKey of 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-1-methyl-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The InChIKey is AILNKJJBPAZXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c1-33(2)18-7-10-20-21(12-18)31-15-32-23(20)36-19-8-5-17(6-9-19)34(3)24(35)30-14-16-4-11-22(29-13-16)25(26,27)28/h4-13,15H,14H2,1-3H3,(H,30,35).
What are the key properties of 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-1-methyl-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-1-methyl-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea has a molecular weight of 496.49 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-1-methyl-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 155206513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).