2-[4-[4-(2-anilinoquinazolin-6-yl)phenyl]cyclohexyl]acetic acid

C28H27N3O2 — CID 58064536

IUPAC2-[4-[4-(2-anilinoquinazolin-6-yl)phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4nc(Nc5ccccc5)ncc4c3)cc2)CC1
InChIInChI=1S/C28H27N3O2/c32-27(33)16-19-6-8-20(9-7-19)21-10-12-22(13-11-21)23-14-15-26-24(17-23)18-29-28(31-26)30-25-4-2-1-3-5-25/h1-5,10-15,17-20H,6-9,16H2,(H,32,33)(H,29,30,31)
InChIKeyUHVQHDVWLKMSAB-UHFFFAOYSA-N
MW437.54 g/mol
LogP6.79
Rot. Bonds6

About 2-[4-[4-(2-anilinoquinazolin-6-yl)phenyl]cyclohexyl]acetic acid

2-[4-[4-(2-anilinoquinazolin-6-yl)phenyl]cyclohexyl]acetic acid (PubChem CID 58064536) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[4-[4-(2-anilinoquinazolin-6-yl)phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(2-anilinoquinazolin-6-yl)phenyl]cyclohexyl]acetic acid
PubChem CID58064536
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC Name2-[4-[4-(2-anilinoquinazolin-6-yl)phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4nc(Nc5ccccc5)ncc4c3)cc2)CC1
InChIInChI=1S/C28H27N3O2/c32-27(33)16-19-6-8-20(9-7-19)21-10-12-22(13-11-21)23-14-15-26-24(17-23)18-29-28(31-26)30-25-4-2-1-3-5-25/h1-5,10-15,17-20H,6-9,16H2,(H,32,33)(H,29,30,31)
InChIKeyUHVQHDVWLKMSAB-UHFFFAOYSA-N
XLogP6.79
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-anilinoquinazolin-6-yl)phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-(2-anilinoquinazolin-6-yl)phenyl]cyclohexyl]acetic acid (CID 58064536) is 2-[4-[4-(2-anilinoquinazolin-6-yl)phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(2-anilinoquinazolin-6-yl)phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-(2-anilinoquinazolin-6-yl)phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3ccc4nc(Nc5ccccc5)ncc4c3)cc2)CC1.
What is the InChIKey of 2-[4-[4-(2-anilinoquinazolin-6-yl)phenyl]cyclohexyl]acetic acid?
The InChIKey is UHVQHDVWLKMSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2/c32-27(33)16-19-6-8-20(9-7-19)21-10-12-22(13-11-21)23-14-15-26-24(17-23)18-29-28(31-26)30-25-4-2-1-3-5-25/h1-5,10-15,17-20H,6-9,16H2,(H,32,33)(H,29,30,31).
What are the key properties of 2-[4-[4-(2-anilinoquinazolin-6-yl)phenyl]cyclohexyl]acetic acid?
2-[4-[4-(2-anilinoquinazolin-6-yl)phenyl]cyclohexyl]acetic acid has a molecular weight of 437.54 g/mol, XLogP of 6.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-anilinoquinazolin-6-yl)phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 58064536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).