1-(3,5-difluorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea

C23H19F2N5O3 — CID 134132021

IUPAC1-(3,5-difluorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea
SMILESCOc1cc(Nc2ncnc3c(NC(=O)Nc4cc(F)cc(F)c4)cccc23)cc(OC)c1
InChIInChI=1S/C23H19F2N5O3/c1-32-17-9-16(10-18(11-17)33-2)28-22-19-4-3-5-20(21(19)26-12-27-22)30-23(31)29-15-7-13(24)6-14(25)8-15/h3-12H,1-2H3,(H,26,27,28)(H2,29,30,31)
InChIKeyJEXCEMHZNQZEAD-UHFFFAOYSA-N
MW451.43 g/mol
LogP5.31
Rot. Bonds6

About 1-(3,5-difluorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea

1-(3,5-difluorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea (PubChem CID 134132021) has the molecular formula C23H19F2N5O3 and a molecular weight of 451.43 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea
PubChem CID134132021
Molecular FormulaC23H19F2N5O3
Molecular Weight451.43 g/mol
Exact Mass451.15
IUPAC Name1-(3,5-difluorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea
SMILESCOc1cc(Nc2ncnc3c(NC(=O)Nc4cc(F)cc(F)c4)cccc23)cc(OC)c1
InChIInChI=1S/C23H19F2N5O3/c1-32-17-9-16(10-18(11-17)33-2)28-22-19-4-3-5-20(21(19)26-12-27-22)30-23(31)29-15-7-13(24)6-14(25)8-15/h3-12H,1-2H3,(H,26,27,28)(H2,29,30,31)
InChIKeyJEXCEMHZNQZEAD-UHFFFAOYSA-N
XLogP5.31
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.43
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea?
The IUPAC name of 1-(3,5-difluorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea (CID 134132021) is 1-(3,5-difluorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea.
What is the SMILES notation for 1-(3,5-difluorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea?
The canonical SMILES for 1-(3,5-difluorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea is COc1cc(Nc2ncnc3c(NC(=O)Nc4cc(F)cc(F)c4)cccc23)cc(OC)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea?
The InChIKey is JEXCEMHZNQZEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O3/c1-32-17-9-16(10-18(11-17)33-2)28-22-19-4-3-5-20(21(19)26-12-27-22)30-23(31)29-15-7-13(24)6-14(25)8-15/h3-12H,1-2H3,(H,26,27,28)(H2,29,30,31).
What are the key properties of 1-(3,5-difluorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea?
1-(3,5-difluorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea has a molecular weight of 451.43 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea is sourced from PubChem (CID 134132021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).