1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea

C24H19F4N5O3 — CID 134153800

IUPAC1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(Nc2ncnc3c(NC(=O)Nc4cccc(C(F)(F)F)c4F)cccc23)cc(OC)c1
InChIInChI=1S/C24H19F4N5O3/c1-35-14-9-13(10-15(11-14)36-2)31-22-16-5-3-8-19(21(16)29-12-30-22)33-23(34)32-18-7-4-6-17(20(18)25)24(26,27)28/h3-12H,1-2H3,(H,29,30,31)(H2,32,33,34)
InChIKeyFVKMUYWIMHTNAO-UHFFFAOYSA-N
MW501.44 g/mol
LogP6.19
Rot. Bonds6

About 1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea

1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea (PubChem CID 134153800) has the molecular formula C24H19F4N5O3 and a molecular weight of 501.44 g/mol. Its IUPAC name is 1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea
PubChem CID134153800
Molecular FormulaC24H19F4N5O3
Molecular Weight501.44 g/mol
Exact Mass501.14
IUPAC Name1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(Nc2ncnc3c(NC(=O)Nc4cccc(C(F)(F)F)c4F)cccc23)cc(OC)c1
InChIInChI=1S/C24H19F4N5O3/c1-35-14-9-13(10-15(11-14)36-2)31-22-16-5-3-8-19(21(16)29-12-30-22)33-23(34)32-18-7-4-6-17(20(18)25)24(26,27)28/h3-12H,1-2H3,(H,29,30,31)(H2,32,33,34)
InChIKeyFVKMUYWIMHTNAO-UHFFFAOYSA-N
XLogP6.19
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.44
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea (CID 134153800) is 1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea is COc1cc(Nc2ncnc3c(NC(=O)Nc4cccc(C(F)(F)F)c4F)cccc23)cc(OC)c1.
What is the InChIKey of 1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is FVKMUYWIMHTNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O3/c1-35-14-9-13(10-15(11-14)36-2)31-22-16-5-3-8-19(21(16)29-12-30-22)33-23(34)32-18-7-4-6-17(20(18)25)24(26,27)28/h3-12H,1-2H3,(H,29,30,31)(H2,32,33,34).
What are the key properties of 1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea?
1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 501.44 g/mol, XLogP of 6.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 134153800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).