[1-[4-(3-bromo-2,6-diphenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutyl]carbamic acid

C29H23BrN4O2 — CID 66718791

IUPAC[1-[4-(3-bromo-2,6-diphenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutyl]carbamic acid
SMILESO=C(O)NC1(c2ccc(-c3nc4nc(-c5ccccc5)c(Br)n4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C29H23BrN4O2/c30-26-25(20-10-5-2-6-11-20)32-27-31-24(23(18-34(26)27)19-8-3-1-4-9-19)21-12-14-22(15-13-21)29(16-7-17-29)33-28(35)36/h1-6,8-15,18,33H,7,16-17H2,(H,35,36)
InChIKeyQFLMMQUBOGLUNE-UHFFFAOYSA-N
MW539.43 g/mol
LogP7.14
Rot. Bonds5

About [1-[4-(3-bromo-2,6-diphenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutyl]carbamic acid

[1-[4-(3-bromo-2,6-diphenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutyl]carbamic acid (PubChem CID 66718791) has the molecular formula C29H23BrN4O2 and a molecular weight of 539.43 g/mol. Its IUPAC name is [1-[4-(3-bromo-2,6-diphenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Name[1-[4-(3-bromo-2,6-diphenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutyl]carbamic acid
PubChem CID66718791
Molecular FormulaC29H23BrN4O2
Molecular Weight539.43 g/mol
Exact Mass538.10
IUPAC Name[1-[4-(3-bromo-2,6-diphenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutyl]carbamic acid
SMILESO=C(O)NC1(c2ccc(-c3nc4nc(-c5ccccc5)c(Br)n4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C29H23BrN4O2/c30-26-25(20-10-5-2-6-11-20)32-27-31-24(23(18-34(26)27)19-8-3-1-4-9-19)21-12-14-22(15-13-21)29(16-7-17-29)33-28(35)36/h1-6,8-15,18,33H,7,16-17H2,(H,35,36)
InChIKeyQFLMMQUBOGLUNE-UHFFFAOYSA-N
XLogP7.14
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.43
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(3-bromo-2,6-diphenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutyl]carbamic acid?
The IUPAC name of [1-[4-(3-bromo-2,6-diphenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutyl]carbamic acid (CID 66718791) is [1-[4-(3-bromo-2,6-diphenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for [1-[4-(3-bromo-2,6-diphenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for [1-[4-(3-bromo-2,6-diphenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutyl]carbamic acid is O=C(O)NC1(c2ccc(-c3nc4nc(-c5ccccc5)c(Br)n4cc3-c3ccccc3)cc2)CCC1.
What is the InChIKey of [1-[4-(3-bromo-2,6-diphenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutyl]carbamic acid?
The InChIKey is QFLMMQUBOGLUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrN4O2/c30-26-25(20-10-5-2-6-11-20)32-27-31-24(23(18-34(26)27)19-8-3-1-4-9-19)21-12-14-22(15-13-21)29(16-7-17-29)33-28(35)36/h1-6,8-15,18,33H,7,16-17H2,(H,35,36).
What are the key properties of [1-[4-(3-bromo-2,6-diphenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutyl]carbamic acid?
[1-[4-(3-bromo-2,6-diphenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutyl]carbamic acid has a molecular weight of 539.43 g/mol, XLogP of 7.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(3-bromo-2,6-diphenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 66718791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).