1-(4-bromophenyl)-3-[4-(4-fluoroanilino)quinazolin-6-yl]urea

C21H15BrFN5O — CID 44569445

IUPAC1-(4-bromophenyl)-3-[4-(4-fluoroanilino)quinazolin-6-yl]urea
SMILESO=C(Nc1ccc(Br)cc1)Nc1ccc2ncnc(Nc3ccc(F)cc3)c2c1
InChIInChI=1S/C21H15BrFN5O/c22-13-1-5-16(6-2-13)27-21(29)28-17-9-10-19-18(11-17)20(25-12-24-19)26-15-7-3-14(23)4-8-15/h1-12H,(H,24,25,26)(H2,27,28,29)
InChIKeyQEQVRGARJKXGIC-UHFFFAOYSA-N
MW452.29 g/mol
LogP5.92
Rot. Bonds4

About 1-(4-bromophenyl)-3-[4-(4-fluoroanilino)quinazolin-6-yl]urea

1-(4-bromophenyl)-3-[4-(4-fluoroanilino)quinazolin-6-yl]urea (PubChem CID 44569445) has the molecular formula C21H15BrFN5O and a molecular weight of 452.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[4-(4-fluoroanilino)quinazolin-6-yl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[4-(4-fluoroanilino)quinazolin-6-yl]urea
PubChem CID44569445
Molecular FormulaC21H15BrFN5O
Molecular Weight452.29 g/mol
Exact Mass451.04
IUPAC Name1-(4-bromophenyl)-3-[4-(4-fluoroanilino)quinazolin-6-yl]urea
SMILESO=C(Nc1ccc(Br)cc1)Nc1ccc2ncnc(Nc3ccc(F)cc3)c2c1
InChIInChI=1S/C21H15BrFN5O/c22-13-1-5-16(6-2-13)27-21(29)28-17-9-10-19-18(11-17)20(25-12-24-19)26-15-7-3-14(23)4-8-15/h1-12H,(H,24,25,26)(H2,27,28,29)
InChIKeyQEQVRGARJKXGIC-UHFFFAOYSA-N
XLogP5.92
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.29
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[4-(4-fluoroanilino)quinazolin-6-yl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[4-(4-fluoroanilino)quinazolin-6-yl]urea (CID 44569445) is 1-(4-bromophenyl)-3-[4-(4-fluoroanilino)quinazolin-6-yl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[4-(4-fluoroanilino)quinazolin-6-yl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[4-(4-fluoroanilino)quinazolin-6-yl]urea is O=C(Nc1ccc(Br)cc1)Nc1ccc2ncnc(Nc3ccc(F)cc3)c2c1.
What is the InChIKey of 1-(4-bromophenyl)-3-[4-(4-fluoroanilino)quinazolin-6-yl]urea?
The InChIKey is QEQVRGARJKXGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrFN5O/c22-13-1-5-16(6-2-13)27-21(29)28-17-9-10-19-18(11-17)20(25-12-24-19)26-15-7-3-14(23)4-8-15/h1-12H,(H,24,25,26)(H2,27,28,29).
What are the key properties of 1-(4-bromophenyl)-3-[4-(4-fluoroanilino)quinazolin-6-yl]urea?
1-(4-bromophenyl)-3-[4-(4-fluoroanilino)quinazolin-6-yl]urea has a molecular weight of 452.29 g/mol, XLogP of 5.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[4-(4-fluoroanilino)quinazolin-6-yl]urea is sourced from PubChem (CID 44569445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).